5889042
  -OEChem-04292400272D

 42 44  0     0  0  0  0  0  0999 V2000
   11.2251   -1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6278   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669    0.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288   -1.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1336   -0.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897   -2.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358   -2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660   -1.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1506    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 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5889042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADESAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(5-hydroxy-2,2-dimethyl-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(2,2-dimethyl-5-oxidanyl-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+

> <PUBCHEM_IUPAC_INCHIKEY>
IQHPDUUSMBMDGN-WEVVVXLNSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
322.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  14  8
13  15  8
14  15  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
7  12  8
7  8  8
8  13  8

$$$$
