18721
  -OEChem-04282423432D

 45 47  0     0  0  0  0  0  0999 V2000
    7.2622   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -3.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    1.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    0.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -2.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    3.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    3.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0143   -3.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6343   -2.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 28  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAAyDoAABACIAqDSCAACCAAkIAAIiAEGCMgMJzaENRqCO2Cl4BUIqQeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(5,7-diacetoxy-4-oxo-chromen-2-yl)phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-(5,7-diacetyloxy-4-oxo-1-benzopyran-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(5,7-diacetyloxy-4-oxochromen-2-yl)phenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[4-(5,7-diacetyloxy-4-oxochromen-2-yl)phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(5,7-diacetyloxy-4-oxidanylidene-chromen-2-yl)phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(5,7-diacetoxy-4-keto-chromen-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16O8/c1-11(22)26-15-6-4-14(5-7-15)18-10-17(25)21-19(28-13(3)24)8-16(27-12(2)23)9-20(21)29-18/h4-10H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
IVXFOQQPPONQTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
396.08451746

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16O8

> <PUBCHEM_MOLECULAR_WEIGHT>
396.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.08451746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  10  8
1  11  8
10  16  8
11  15  8
12  18  8
13  15  8
14  19  8
14  20  8
16  17  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
9  10  8
9  12  8
9  13  8

$$$$
