163035901
  -OEChem-04292400132D

 39 40  0     0  0  0  0  0  0999 V2000
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163035901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGiMgNJyKEMRqCOiKlwBUKqYfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8-dimethoxy-5-(3-methylbut-2-enoxy)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7,8-dimethoxy-5-(3-methylbut-2-enoxy)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,8-dimethoxy-5-(3-methylbut-2-enoxy)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7,8-dimethoxy-5-(3-methylbut-2-enoxy)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,8-dimethoxy-5-(3-methylbut-2-enoxy)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,8-dimethoxy-5-(3-methylbut-2-enoxy)coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18O5/c1-10(2)7-8-20-12-9-13(18-3)16(19-4)15-11(12)5-6-14(17)21-15/h5-7,9H,8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KIYFGGPRMMLFHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
290.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
290.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCOC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCOC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC)C

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
10  11  8
12  14  8
14  15  8
2  15  8
2  7  8
6  12  8
6  7  8
6  8  8
7  9  8
8  11  8
9  10  8

$$$$
