70608248
  -OEChem-05082400242D

 38 40  0     0  0  0  0  0  0999 V2000
    5.5301   -1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -2.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -1.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    1.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    3.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70608248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethoxy-7-hydroxy-2-methyl-3-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethoxy-7-hydroxy-2-methyl-3-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethoxy-7-hydroxy-2-methyl-3-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-ethoxy-7-hydroxy-2-methyl-3-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethoxy-2-methyl-7-oxidanyl-3-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethoxy-7-hydroxy-2-methyl-3-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O4/c1-3-21-14-9-13(19)10-15-17(14)18(20)16(11(2)22-15)12-7-5-4-6-8-12/h4-10,19H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KNQLSKFBFSUMEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
296.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
296.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=CC2=C1C(=O)C(=C(O2)C)C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=CC2=C1C(=O)C(=C(O2)C)C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  7  8
1  9  8
10  13  8
11  16  8
11  17  8
12  14  8
13  14  8
16  19  8
17  20  8
19  21  8
20  21  8
5  10  8
5  7  8
5  8  8
6  8  8
6  9  8
7  12  8

$$$$