45267937
  -OEChem-10112121032D

 57 59  0     1  0  0  0  0  0999 V2000
    7.2241   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    2.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865   -2.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1301    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224   -1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6677    0.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522   -2.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8646    0.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521   -2.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -0.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246   -1.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 42  1  0  0  0  0
  3 10  2  0  0  0  0
  4 24  1  0  0  0  0
  4 57  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  1  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45267937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(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)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28O4/c1-15(2)5-7-18-13-21-22(27)14-23(17-8-10-19(26)11-9-17)29-25(21)20(24(18)28)12-6-16(3)4/h5-6,8-11,13,23,26,28H,7,12,14H2,1-4H3/t23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLXUEMGNSDHQTJ-QHCPKHFHSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
392.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
11  13  8
14  17  8
14  18  8
17  21  8
18  22  8
21  24  8
22  24  8
5  14  5
7  8  8
7  9  8
8  12  8
9  13  8

$$$$
