5281420
  -OEChem-04282423552D

 44 45  0     0  0  0  0  0  0999 V2000
    8.9561   -3.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281420

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuYeA4OwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+

> <PUBCHEM_IUPAC_INCHIKEY>
INBMTJJPUABOQJ-VGOFMYFVSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
298.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <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  14  8
1  22  8
10  11  8
11  14  8
11  18  8
12  16  8
14  16  8
18  19  8
19  22  8
7  10  8
7  12  8

$$$$
