3519901
  -OEChem-09302100102D

 45 47  0     1  0  0  0  0  0999 V2000
    8.0901   -0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    2.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525   -2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9962    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -1.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    1.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306    0.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -0.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181   -3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9907   -2.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  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  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  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 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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>
3519901

> <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>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chroman-4-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
YHWNASRGLKJRJJ-UHFFFAOYSA-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=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)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>
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>
11  17  8
11  18  8
12  13  8
13  15  8
14  15  8
17  20  8
18  21  8
20  22  8
21  22  8
6  11  3
8  12  8
8  9  8
9  14  8

$$$$
