14236566
  -OEChem-09272320532D

 44 46  0     1  0  0  0  0  0999 V2000
    7.2583   -1.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884   -3.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -1.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1243   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -1.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   -0.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364    0.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    1.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    0.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534   -2.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -0.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -3.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -1.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -2.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254   -2.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14236566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chroman-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OAUREGNZECGNQS-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
324.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=CC2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  16  8
10  17  8
11  12  8
11  14  8
13  14  8
16  19  8
17  20  8
19  21  8
20  21  8
5  10  5
7  12  8
7  8  8
8  13  8

$$$$