34315967
  -OEChem-04252421232D

 50 52  0     0  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
    6.1808    4.0000    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
    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
    6.1808    5.0000    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
    6.1808   -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   -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
    7.0468   -2.5000    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
    6.1808   -4.0000    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
    5.3147   -3.5000    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
    2.5000   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    4.0826    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
    6.8008    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    5.0000    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
    4.4487    1.6200    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
    7.5837   -2.1900    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   -3.8100    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
    1.3834    0.2284    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
    5.5608   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  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
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34315967

> <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>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADQzhmAYyBIPABECIAq1S0ACCCAAkIgAIiAGODMgMZjKEtTuWOSjkxhGIqceYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-2-(2-furyl)-1-(4-methylpiperidine-1-carbonyl)vinyl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-1-(2-furanyl)-3-(4-methyl-1-piperidinyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxidanylidene-prop-1-en-2-yl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-2-(2-furyl)-1-(4-methylpiperidine-1-carbonyl)vinyl]-4-methyl-benzamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
GCUQSYHWZLYJKT-RGEXLXHISA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
352.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C(=O)/C(=C/C2=CC=CO2)/NC(=O)C3=CC=C(C=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>
0

> <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  18  8
17  19  8
17  20  8
18  24  8
19  22  8
2  16  8
2  25  8
20  23  8
21  22  8
21  23  8
24  25  8

$$$$