21847
  -OEChem-10101305022D

 53 56  0     1  0  0  0  0  0999 V2000
    2.2680    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    1.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1133    1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0569   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    2.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    1.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -0.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    2.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    2.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    0.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337    1.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    2.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686   -0.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722    1.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0096   -1.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132    0.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319   -0.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  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 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgAQAAAADwDBmAQwAIPAAACIAiFSEACCAAAgAAAIiAEIBIgIIDKAlRGEIAhglCCIiAcYi8CPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-benzyl-4-piperidyl)-3-phenyl-piperidine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-3-[1-(phenylmethyl)-4-piperidinyl]piperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenyl-3-[1-(phenylmethyl)piperidin-4-yl]piperidine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-benzyl-4-piperidyl)-3-phenyl-piperidine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LQQIVYSCPWCSSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
362.199428

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.46474

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.199428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  8
12  18  8
17  20  8
18  21  8
19  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
6  12  3

$$$$