70578202
  -OEChem-04182408302D

 57 58  0     0  0  0  0  0  0999 V2000
    4.2690   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    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 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 57  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  3  0  0  0
 10 24  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
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 27  2  3  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  3  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  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>
70578202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(1-ethylprop-1-enoxy)-2-hydroxy-phenyl]-3-[4-(1-ethylprop-1-enoxy)phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-hydroxy-4-pent-2-en-3-yloxyphenyl)-3-(4-pent-2-en-3-yloxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-hydroxy-4-pent-2-en-3-yloxyphenyl)-3-(4-pent-2-en-3-yloxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2-hydroxy-4-pent-2-en-3-yloxyphenyl)-3-(4-pent-2-en-3-yloxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-oxidanyl-4-pent-2-en-3-yloxy-phenyl)-3-(4-pent-2-en-3-yloxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(1-ethylprop-1-enoxy)-2-hydroxy-phenyl]-3-[4-(1-ethylprop-1-enoxy)phenyl]prop-2-en-1-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZTFYZJFMIVYPRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
392.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CC)OC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC(=CC)CC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=CC)OC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC(=CC)CC)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <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  20  8
13  21  8
16  27  1
18  20  8
19  21  8
22  23  1
5  12  8
5  8  8
6  11  8
6  14  8
7  18  8
7  19  8
8  11  8
9  25  1

$$$$