55485495
  -OEChem-04252422262D

 56 58  0     1  0  0  0  0  0999 V2000
    7.1391    4.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55485495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADCzhmAYyBIPABECIAqlSkACCCAAkIAAIiIGODMgOZjqEtTuXOSjm1hGYqYeY2cOewAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,4-dimethylphenyl)-N-[2-(2-furyl)-2-(1-piperidyl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,4-dimethylphenyl)-N-[2-(2-furanyl)-2-(1-piperidinyl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,4-dimethylphenyl)-<I>N</I>-[2-(furan-2-yl)-2-piperidin-1-ylethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(2,4-dimethylphenyl)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,4-dimethylphenyl)-N-[2-(furan-2-yl)-2-piperidin-1-yl-ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-dimethylphenyl)-N-[2-(2-furyl)-2-piperidino-ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N2O2/c1-17-8-9-19(18(2)15-17)10-11-22(25)23-16-20(21-7-6-14-26-21)24-12-4-3-5-13-24/h6-9,14-15,20H,3-5,10-13,16H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VSLQGZSOMPPZPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
354.230728204

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)CCC(=O)NCC(C2=CC=CO2)N3CCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)CCC(=O)NCC(C2=CC=CO2)N3CCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
45.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.230728204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  12  8
1  17  8
12  13  8
13  16  8
16  17  8
19  20  8
19  21  8
20  22  8
21  24  8
22  23  8
23  24  8
7  11  3

$$$$