71477771
  -OEChem-05082417542D

 33 34  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  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
  4  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 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  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>
71477771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADgSgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2,2-dimethylpropoxy)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2,2-dimethylpropoxy)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-(2,2-dimethylpropoxy)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(2,2-dimethylpropoxy)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-neopentyloxycoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3/c1-14(2,3)9-16-11-6-4-10-5-7-13(15)17-12(10)8-11/h4-8H,9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RQMLUJJGVYFTQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
232.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)COC1=CC2=C(C=C1)C=CC(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)COC1=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  11  8
11  13  8
12  14  8
13  14  8
13  15  8
15  16  8
16  17  8
2  11  8
2  17  8
9  10  8
9  12  8

$$$$