92409
  -OEChem-05052405092D

 50 52  0     1  0  0  0  0  0999 V2000
    2.8660    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 13  2  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADQDBmAQwCIMAAgCIAiDSCAACAAAgAAAIiAEIAIgIIDqAkRCEYAAmgACIiAeYkcIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4,4-diphenylbut-3-enyl)-3-piperidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4,4-diphenylbut-3-enyl)nipecotic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
TXQKSMSLZVKQBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
335.188529040

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.188529040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  18  8
15  17  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  24  8
23  25  8
4  11  3

$$$$