181132
  -OEChem-10112120552D

 36 38  0     1  0  0  0  0  0999 V2000
    6.3981   -0.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641    0.8846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3981    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgNNzaGNRqCeWCl4BULuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(4-hydroxyphenyl)-7-methoxy-3,5-bis(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3/t15-,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LZLGHWHSUZVUFZ-JKSUJKDBSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
302.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
302.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.07903816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
120

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  15  8
11  16  8
12  14  8
13  18  8
14  17  8
15  19  8
16  20  8
17  18  8
19  21  8
8  2  6
20  21  8
7  11  5

$$$$
