5391260
  -OEChem-05211319552D

 28 29  0     0  0  0  0  0  0999 V2000
    5.4920    1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -2.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499   -1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   -1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -2.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219   -3.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -2.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5391260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAAiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-4-propyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-4-propyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-4-propylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-bis(oxidanyl)-4-propyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-4-propyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O4/c1-2-3-7-4-11(15)16-10-6-8(13)5-9(14)12(7)10/h4-6,13-14H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDPADVKOPBBPJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
220.073559

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
220.22128

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.073559

> <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>
33

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  9  8
10  15  8
11  14  8
12  16  8
14  16  8
5  10  8
5  7  8
7  11  8
7  9  8
9  12  8

$$$$