6254293
  -OEChem-05052418052D

 28 29  0     0  0  0  0  0  0999 V2000
    6.0682   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988    0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6254293

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-allyl-7-hydroxy-4-methyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-4-methyl-3-prop-2-enyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-4-methyl-3-prop-2-enylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-4-methyl-3-prop-2-enylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-7-oxidanyl-3-prop-2-enyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-allyl-7-hydroxy-4-methyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O3/c1-3-4-11-8(2)10-6-5-9(14)7-12(10)16-13(11)15/h3,5-7,14H,1,4H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MOHWJKLCRPGLEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
216.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
216.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC=C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.078644241

> <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>
1  7  8
1  9  8
11  13  8
12  14  8
13  14  8
4  5  8
4  6  8
5  11  8
5  7  8
6  9  8
7  12  8

$$$$