21721857
  -OEChem-10112120562D

 36 38  0     1  0  0  0  0  0999 V2000
    6.0682   -0.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    1.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8003   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   -2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184   -2.9254    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 10  2  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21721857

> <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)-3,5,7-trihydroxy-2-(4-methoxyphenyl)chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(4-methoxyphenyl)-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)chroman-4-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
CKDYDMSDCNQHEB-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=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  16  8
13  17  8
14  19  8
15  20  8
16  18  8
17  18  8
19  21  8
8  2  6
20  21  8
7  9  5
9  14  8
9  15  8

$$$$
