2376815
  -OEChem-04202408112D

 54 56  0     0  0  0  0  0  0999 V2000
    4.5981    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5 23  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  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 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2376815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADATBmAYyBoMABgCIAqBSAACCCAAgIAAIiAEOiMgNJiqGsRqEcCMkwBGLuYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxy-phenyl)methylene]piperidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-4-piperidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>,5<I>E</I>)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one

> <PUBCHEM_IUPAC_NAME>
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z,5E)-1-ethyl-3,5-bis[(4-methoxy-3-oxidanyl-phenyl)methylidene]piperidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z,5E)-1-ethyl-3,5-bis(3-hydroxy-4-methoxy-benzylidene)-4-piperidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO5/c1-4-24-13-17(9-15-5-7-21(28-2)19(25)11-15)23(27)18(14-24)10-16-6-8-22(29-3)20(26)12-16/h5-12,25-26H,4,13-14H2,1-3H3/b17-9-,18-10+

> <PUBCHEM_IUPAC_INCHIKEY>
UDVWXXKUVFFLEB-BUOZRGFLSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
395.17327290

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC(=CC2=CC(=C(C=C2)OC)O)C(=O)C(=CC3=CC(=C(C=C3)OC)O)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C/C(=C\C2=CC(=C(C=C2)OC)O)/C(=O)/C(=C\C3=CC(=C(C=C3)OC)O)/C1

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.17327290

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  18  8
16  20  8
17  19  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  26  8
25  27  8

$$$$