71559702
  -OEChem-05092405412D

 34 36  0     0  0  0  0  0  0999 V2000
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985    1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71559702

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAAyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-7-(2-methylphenoxy)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-7-(2-methylphenoxy)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-7-(2-methylphenoxy)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-methyl-7-(2-methylphenoxy)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-7-(2-methylphenoxy)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-7-(2-methylphenoxy)coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O3/c1-11-5-3-4-6-15(11)19-13-7-8-14-12(2)9-17(18)20-16(14)10-13/h3-10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CENONNHRUKSHAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
266.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
266.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1OC2=CC3=C(C=C2)C(=CC(=O)O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1OC2=CC3=C(C=C2)C(=CC(=O)O3)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  13  8
11  16  8
12  15  8
13  17  8
16  19  8
17  20  8
19  20  8
2  15  8
2  5  8
4  5  8
4  6  8
4  8  8
5  9  8
6  12  8
7  10  8
7  9  8
8  10  8

$$$$