5319004
  -OEChem-04292400142D

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    5.5301   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -4.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -4.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -5.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -2.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -3.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516    1.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913    3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6142    4.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    4.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
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 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
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 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiB8AAAGgAAAAAADASgmAIyDsAABECIAqjSiAACCAAkIAAIiAEGCMgMJzaENRqCO2Cl4BUIqYfK7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2E,5E)-3,7-dimethylocta-2,5,7-trienoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2E,5E)-3,7-dimethylocta-2,5,7-trienoxy]-7-furo[3,2-g][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>E</I>,5<I>E</I>)-3,7-dimethylocta-2,5,7-trienoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_NAME>
4-[(2E,5E)-3,7-dimethylocta-2,5,7-trienoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2E,5E)-3,7-dimethylocta-2,5,7-trienoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2E,5E)-3,7-dimethylocta-2,5,7-trienoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h4-5,7-10,12-13H,1,6,11H2,2-3H3/b5-4+,15-9+

> <PUBCHEM_IUPAC_INCHIKEY>
SFUVOLKWTCFJSX-YUQKSTFXSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
336.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C=CCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)/C=C/C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C

> <PUBCHEM_CACTVS_TPSA>
48.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  16  8
13  18  8
18  19  8
2  16  8
2  8  8
3  19  8
3  9  8
5  6  8
5  7  8
6  11  8
6  8  8
7  13  8
7  9  8
8  10  8
9  10  8

$$$$
