6918746
  -OEChem-04282423482D

 39 41  0     1  0  0  0  0  0999 V2000
    6.0290   -0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -2.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.1054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9350    0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    0.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    0.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    0.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -2.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630   -1.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -2.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348   -0.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQfI7PzOIQADCAAIAABCAAYQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[2,5-bis(oxidanyl)phenyl]-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)10-5-9(18)3-4-11(10)19/h3-5,13,18-19,21-22H,6H2,1-2H3/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLAILIPOGIKSMK-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
316.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
316.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=CC(=C3)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.09468823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  13  8
12  17  8
12  18  8
13  16  8
14  15  8
15  16  8
17  22  8
18  21  8
21  23  8
22  23  8
7  24  6
9  10  8
9  14  8

$$$$
