46882973
  -OEChem-05042405332D

 63 65  0     1  0  0  0  0  0999 V2000
   11.6962   -3.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6340    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    4.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    4.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    1.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 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
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  2  0  0  0  0
 28 61  1  0  0  0  0
 29 31  2  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIQAAAADgrBmCQzwIPAAACIAiVSUACCAAAhBwAIiAEIZoiIIDLBk5GEIAholgLIyCcYicCPgABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chlorophenyl)-3-[3-(diethylamino)-3-oxopropyl]-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-chlorophenyl)-3-[3-(diethylamino)-3-oxopropyl]-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chlorophenyl)-3-[3-(diethylamino)-3-oxidanylidene-propyl]-3-phenyl-piperidine-1-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32ClN3O2/c1-3-28(4-2)23(30)15-17-25(20-9-6-5-7-10-20)16-8-18-29(19-25)24(31)27-22-13-11-21(26)12-14-22/h5-7,9-14H,3-4,8,15-19H2,1-2H3,(H,27,31)

> <PUBCHEM_IUPAC_INCHIKEY>
YWSWCOZFNGPLJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
441.2183050

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(=O)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(=O)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.2183050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  15  8
13  16  8
15  19  8
16  20  8
19  21  8
20  21  8
24  27  8
24  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  10  3

$$$$