13886678
  -OEChem-12132109242D

 38 40  0     1  0  0  0  0  0999 V2000
    6.0682   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.7327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -2.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224   -2.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -2.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424   -1.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784    2.2673    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  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13886678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADQSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYfK7PzOoAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,4-dimethoxyphenyl)-7-hydroxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,4-dimethoxyphenyl)-7-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-dimethoxyphenyl)-7-hydroxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JOVYBWHPTQRVNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
300.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
300.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  11  8
10  14  8
11  15  8
12  16  8
13  17  8
14  19  8
15  20  8
16  18  8
17  18  8
19  20  8
6  8  3
8  12  8
8  13  8

$$$$
