70605194
  -OEChem-05052400202D

 53 55  0     1  0  0  0  0  0999 V2000
    8.0679   -1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980   -1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980    1.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1961   -0.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   -2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.7637    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3243    1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980    0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071    0.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    0.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    0.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    0.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   -1.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142    1.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    1.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241    2.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763    2.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452   -1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963    0.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452    1.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    1.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0010    0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    1.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -1.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 52  1  0  0  0  0
  5 23  2  0  0  0  0
  6 29  2  0  0  0  0
  7 30  1  0  0  0  0
  7 53  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 13 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
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 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70605194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdJzaGNR6ieWCl4BUPuYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[1-(4-acetyl-3-hydroxy-phenoxy)pentoxy]-4-oxo-chromene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[1-(4-acetyl-3-hydroxyphenoxy)pentoxy]-4-oxo-1-benzopyran-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[1-(4-acetyl-3-hydroxyphenoxy)pentoxy]-4-oxochromene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-[1-(4-acetyl-3-hydroxyphenoxy)pentoxy]-4-oxochromene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[1-(4-ethanoyl-3-oxidanyl-phenoxy)pentoxy]-4-oxidanylidene-chromene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[1-(4-acetyl-3-hydroxy-phenoxy)pentoxy]-4-keto-chromene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O8/c1-3-4-5-22(29-14-6-8-16(13(2)24)18(25)10-14)30-15-7-9-17-19(26)12-21(23(27)28)31-20(17)11-15/h6-12,22,25H,3-5H2,1-2H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WJDUANANICALEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
426.13146766

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22O8

> <PUBCHEM_MOLECULAR_WEIGHT>
426.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.13146766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  16  8
14  19  8
15  21  8
15  22  8
16  17  8
17  18  8
18  20  8
18  23  8
19  20  8
21  25  8
22  26  8
23  28  8
24  25  8
24  26  8
27  28  8
3  17  8
3  27  8
11  9  3

$$$$