71477920
  -OEChem-05132409192D

 33 34  0     0  0  0  0  0  0999 V2000
    4.5981   -0.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71477920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADESAmAAyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(1,1-dimethylpropoxy)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2-methylbutan-2-yloxy)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2-methylbutan-2-yloxy)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-(2-methylbutan-2-yloxy)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(2-methylbutan-2-yloxy)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-tert-amyloxycoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3/c1-4-14(2,3)17-11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RDXJBCMAGBCXAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
232.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)OC1=CC2=C(C=C1)C=CC(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)OC1=CC2=C(C=C1)C=CC(=O)O2

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  12  8
11  14  8
12  13  8
13  14  8
13  15  8
15  16  8
16  17  8
2  12  8
2  17  8
9  10  8
9  11  8

$$$$