44559107
  -OEChem-04232403262D

 44 45  0     0  0  0  0  0  0999 V2000
    7.2764   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9426   -0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523    0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773   -1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9676   -1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4800   -1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -0.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 34  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 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44559107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAGgAACAAADASgmAIyBsAABkCIAqhSgAACCAAkIAAIiAEGCMgMJjaGNRqCeWCk4BEIuYfL7vzuwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]benzofuran-4-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-4-benzofurancarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-6-(3-methylbut-2-enyl)-2-[(<I>E</I>)-pent-1-enyl]-1-benzofuran-4-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(3-methylbut-2-enyl)-5-oxidanyl-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]benzofuran-4-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
SBYYFNVKZGJIPR-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
298.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC1=CC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C/C1=CC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1  12  8
1  6  8
11  12  8
4  11  8
4  6  8
4  7  8
5  8  8
5  9  8
6  8  8
7  9  8

$$$$
