14376449
  -OEChem-04232403052D

 45 46  0     1  0  0  0  0  0999 V2000
    4.5981    0.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202   -0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131    1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620    1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  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  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 27  1  0  0  0  0
  9 11  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
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  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>
14376449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMNyKEMRqCeiClwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(2E)-5-hydroxy-3,7-dimethyl-octa-2,6-dienoxy]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(2<I>E</I>)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(2E)-3,7-dimethyl-5-oxidanyl-octa-2,6-dienoxy]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(2E)-5-hydroxy-3,7-dimethyl-octa-2,6-dienoxy]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8+

> <PUBCHEM_IUPAC_INCHIKEY>
VNADFOGBKXRWGC-RIYZIHGNSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
314.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

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

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

> <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>
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>
6  1  3
13  16  8
13  19  8
14  15  8
14  20  8
14  21  8
15  16  8
19  20  8
21  22  8
22  23  8
3  15  8
3  23  8

$$$$
