54694607
  -OEChem-05062414592D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3301   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  1  0  0  0  0
  4 39  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAADBUAAAGgAACAAADASAmAAyDsAABgCIAiDSCAACCAAgIAAIiAAGCMgIJyKCMRqCcAAlwBUIuQeA4PwO4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4,5-dihydroxy-2-propyl-1-naphthyl)-4-hydroxy-pyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4,5-dihydroxy-2-propyl-1-naphthalenyl)-4-hydroxy-2-pyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4,5-dihydroxy-2-propylnaphthalen-1-yl)-4-hydroxypyran-2-one

> <PUBCHEM_IUPAC_NAME>
6-(4,5-dihydroxy-2-propylnaphthalen-1-yl)-4-hydroxypyran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[4,5-bis(oxidanyl)-2-propyl-naphthalen-1-yl]-4-oxidanyl-pyran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4,5-dihydroxy-2-propyl-1-naphthyl)-4-hydroxy-pyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O5/c1-2-4-10-7-14(21)18-12(5-3-6-13(18)20)17(10)15-8-11(19)9-16(22)23-15/h3,5-9,19-21H,2,4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XGGZRXUATHGLQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
312.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
312.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC(=C2C(=C1C3=CC(=CC(=O)O3)O)C=CC=C2O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC(=C2C(=C1C3=CC(=CC(=O)O3)O)C=CC=C2O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
1  22  8
10  13  8
10  16  8
11  13  8
14  20  8
15  18  8
16  19  8
18  19  8
20  21  8
21  23  8
22  23  8
6  11  8
6  7  8
7  9  8
9  10  8
9  15  8

$$$$