5910585
  -OEChem-05132404512D

 42 44  0     0  0  0  0  0  0999 V2000
    3.5352    0.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -2.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4048    0.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1750    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4048    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3109    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3109    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    0.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -1.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    1.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977    2.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8466    1.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5910585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAACBAAAAGgAAAAAADESgmAIyDoAABACIAqDSCAICCAAgIAAIiAFGCMgMJyKEMR6COiClwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(E)-3-(5,5-dimethyl-4-oxo-2-furyl)but-2-enoxy]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(E)-3-(5,5-dimethyl-4-oxo-2-furanyl)but-2-enoxy]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(<I>E</I>)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enoxy]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enoxy]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(E)-3-(5,5-dimethyl-4-oxidanylidene-furan-2-yl)but-2-enoxy]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(E)-3-(4-keto-5,5-dimethyl-2-furyl)but-2-enoxy]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O5/c1-12(15-11-17(20)19(2,3)24-15)8-9-22-14-6-4-13-5-7-18(21)23-16(13)10-14/h4-8,10-11H,9H2,1-3H3/b12-8+

> <PUBCHEM_IUPAC_INCHIKEY>
OUTLLBZGJYDUQE-XYOKQWHBSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
326.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
326.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C3=CC(=O)C(O3)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C3=CC(=O)C(O3)(C)C

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  19  8
16  20  8
17  18  8
17  21  8
17  22  8
18  19  8
20  21  8
22  23  8
23  24  8
4  18  8
4  24  8

$$$$