118319242
  -OEChem-04232403072D

 39 41  0     1  0  0  0  0  0999 V2000
    8.5991   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 23  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  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 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118319242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAgIAAIiAEGCMgIJjaCMRqCcAAk4BEIuQeI6KyOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-hydroxyphenyl)-6-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_NAME>
2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-11,19-21H,12H2/b10-3+

> <PUBCHEM_IUPAC_INCHIKEY>
XRFSYDSFAJCJHE-XCVCLJGOSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
308.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC(=CC1=O)C=CC2=CC=C(C=C2)O)C3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC(=CC1=O)/C=C/C2=CC=C(C=C2)O)C3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  14  8
12  15  8
14  16  8
15  16  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
5  7  3
7  11  8
7  12  8

$$$$
