25763650
  -OEChem-04232403072D

 45 46  0     0  0  0  0  0  0999 V2000
    2.5369    0.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9572   -0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9572    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -1.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    0.3487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    1.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500    1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3990    1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 40  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25763650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADESgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(2E,5E)-7-hydroxy-3,7-dimethyl-octa-2,5-dienoxy]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(2<I>E</I>,5<I>E</I>)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(2E,5E)-3,7-dimethyl-7-oxidanyl-octa-2,5-dienoxy]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(2E,5E)-7-hydroxy-3,7-dimethyl-octa-2,5-dienoxy]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O4/c1-14(5-4-11-19(2,3)21)10-12-22-16-8-6-15-7-9-18(20)23-17(15)13-16/h4,6-11,13,21H,5,12H2,1-3H3/b11-4+,14-10+

> <PUBCHEM_IUPAC_INCHIKEY>
ZHQPRJMIAALFHX-ATTWWORZSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
314.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CC=CC(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C/C=C/C(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
15  18  8
15  19  8
16  17  8
16  20  8
16  21  8
17  18  8
19  20  8
21  22  8
22  23  8
3  17  8
3  23  8

$$$$
