10247549
  -OEChem-10101305022D

 48 50  0     0  0  0  0  0  0999 V2000
    5.4641    1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -1.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -1.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4655    0.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625    0.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412   -3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540   -3.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811   -3.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0383    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2620    1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    2.0888    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  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 24  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 25  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10247549

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASgmAIyBoAABACIAqBSAAICCAAkIAAIiAFGCMgMJzaENR6COWCl4BUIqQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-triethoxy-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-triethoxy-2-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7-triethoxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,7-triethoxy-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-triethoxy-2-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O5/c1-4-23-15-12-16(24-5-2)18-17(13-15)26-20(14-10-8-7-9-11-14)21(19(18)22)25-6-3/h7-13H,4-6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YMQQPRDUZIXHBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
354.146724

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.39638

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=C2C(=C1)OC(=C(C2=O)OCC)C3=CC=CC=C3)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=C2C(=C1)OC(=C(C2=O)OCC)C3=CC=CC=C3)OCC

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.146724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
12  13  8
13  14  8
15  16  8
15  17  8
16  21  8
17  22  8
21  23  8
22  23  8
6  11  8
6  7  8
6  8  8
7  12  8
8  14  8
9  10  8

$$$$