71477770
  -OEChem-05102415342D

 30 31  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  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 17  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 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71477770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
283

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADQSgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isobutoxychromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2-methylpropoxy)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2-methylpropoxy)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-(2-methylpropoxy)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(2-methylpropoxy)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isobutoxycoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14O3/c1-9(2)8-15-11-5-3-10-4-6-13(14)16-12(10)7-11/h3-7,9H,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SVZKMWDPQJOTSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
218.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
218.25

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

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

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

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

$$$$