26869841
  -OEChem-05122414282D

 50 52  0     1  0  0  0  0  0999 V2000
    7.0468    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0468    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 42  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  6  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  6  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26869841

> <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>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADQzhmAYyBIPABECIAq1S0ACCCAAkIgAIiAGODMgMZjKEtTuWOSjkxhGIqceYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-2-(2-furyl)vinyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-3-[(3R,5S)-3,5-dimethyl-1-piperidinyl]-1-(2-furanyl)-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-3-[(3<I>R</I>,5<I>S</I>)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-2-(2-furyl)vinyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O3/c1-15-11-16(2)14-23(13-15)21(25)19(12-18-9-6-10-26-18)22-20(24)17-7-4-3-5-8-17/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,22,24)/b19-12-/t15-,16+

> <PUBCHEM_IUPAC_INCHIKEY>
PTDGAQBCSQJBSV-CDXGLEHBSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
352.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CN(C1)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@@H](CN(C1)C(=O)/C(=C/C2=CC=CO2)/NC(=O)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  19  8
18  21  8
18  22  8
19  20  8
2  16  8
2  23  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
6  11  6
7  12  6

$$$$