70587453
  -OEChem-05122400312D

 41 43  0     0  0  0  0  0  0999 V2000
    8.7098    1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    2.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2212    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179    2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    3.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148    3.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997    2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    2.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7569    2.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333    3.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    3.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3379    2.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7202    2.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -2.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798   -3.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   -3.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1333    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 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 41  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70587453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAACAAADESgmAIyDoAABgCIAqDSCAICCAAkIAAAiAFGCMgNJzaENB6COWCl4BULuYeI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethoxy-8,8-dimethyl-4-oxo-9,10-dihydropyrano[2,3-h]chromene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethoxy-8,8-dimethyl-4-oxo-9,10-dihydropyrano[2,3-h][1]benzopyran-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethoxy-8,8-dimethyl-4-oxo-9,10-dihydropyrano[2,3-h]chromene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-ethoxy-8,8-dimethyl-4-oxo-9,10-dihydropyrano[2,3-h]chromene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethoxy-8,8-dimethyl-4-oxidanylidene-9,10-dihydropyrano[2,3-h]chromene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethoxy-4-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O6/c1-4-21-12-8-11-9(5-6-17(2,3)23-11)15-14(12)10(18)7-13(22-15)16(19)20/h7-8H,4-6H2,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
DYNUGAOAGQNOED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
318.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
318.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C2C(=O)C=C(OC2=C3CCC(OC3=C1)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C2C(=O)C=C(OC2=C3CCC(OC3=C1)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.11033829

> <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>
10  11  8
10  14  8
11  16  8
14  15  8
15  17  8
15  18  8
16  17  8
18  20  8
19  20  8
2  14  8
2  19  8

$$$$