480764
  -OEChem-05102403162D

 45 47  0     1  0  0  0  0  0999 V2000
    6.0290   -0.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    2.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914   -1.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.3242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9350    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    0.6331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    1.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -1.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    0.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -2.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295   -1.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 23  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
480764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LPEPZZAVFJPLNZ-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
340.13107373

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O5

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.13107373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  15  8
12  17  8
12  18  8
14  16  8
15  16  8
17  20  8
18  21  8
20  23  8
21  23  8
6  12  5
8  11  8
8  9  8
9  14  8

$$$$