6876069
  -OEChem-04232405062D

 54 56  0     1  0  0  0  0  0999 V2000
    6.1808    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3147    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0468    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  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 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6876069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADBzhmAYyBIPABECIAq1S0ACCCAAkIgAIiAGODMgOZjKEtTuXOSjkxhGYqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-3-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-3-[(2<I>R</I>,6<I>S</I>)-2,6-dimethylmorpholin-4-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O4/c1-14-7-8-18(10-15(14)2)21(25)23-20(11-19-6-5-9-27-19)22(26)24-12-16(3)28-17(4)13-24/h5-11,16-17H,12-13H2,1-4H3,(H,23,25)/b20-11-/t16-,17+

> <PUBCHEM_IUPAC_INCHIKEY>
VRIPFIWCQGNOED-HXHKZXPTSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
382.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(O1)C)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC(=C(C=C3)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C[C@@H](O1)C)C(=O)/C(=C/C2=CC=CO2)/NC(=O)C3=CC(=C(C=C3)C)C

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
17  20  8
17  22  8
18  24  8
19  20  8
19  21  8
21  23  8
22  23  8
24  27  8
27  28  8
3  18  8
3  28  8
7  11  5
8  12  5

$$$$