2931903
  -OEChem-05231320002D

 53 55  0     1  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2931903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgAAAAAADQDBmAQyAIMAAACIAiFSEACCAAAgAAAIiAEIBIgIIDqA0RGEIAhghgCIiAcYgcAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[(4-ethylphenyl)methyl]-3-piperidyl]-(1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[1-[(4-ethylphenyl)methyl]-3-piperidinyl]-(1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME>
[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-piperidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(4-ethylbenzyl)-3-piperidyl]-piperidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30N2O/c1-2-17-8-10-18(11-9-17)15-21-12-6-7-19(16-21)20(23)22-13-4-3-5-14-22/h8-11,19H,2-7,12-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZIMVRNMKAUSOED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
314.235814

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
314.465

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CN2CCCC(C2)C(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CN2CCCC(C2)C(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.235814

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  24  3

$$$$