70684849
  -OEChem-04252413172D

 31 32  0     0  0  0  0  0  0999 V2000
    4.5981    0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70684849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4CwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3-methylbut-2-enoxy)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-methylbut-2-enoxy)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-methylbut-2-enoxy)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
5-(3-methylbut-2-enoxy)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-methylbut-2-enoxy)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3-methylbut-2-enoxy)coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O3/c1-10(2)8-9-16-12-4-3-5-13-11(12)6-7-14(15)17-13/h3-8H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IEHIAQSTRQUJGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
230.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCOC1=CC=CC2=C1C=CC(=O)O2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCOC1=CC=CC2=C1C=CC(=O)O2)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.094294304

> <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
14  15  8
2  15  8
2  6  8
4  5  8
4  6  8
4  9  8
5  8  8
6  10  8
8  11  8
9  14  8

$$$$