70697403
  -OEChem-05102422302D

 44 45  0     0  0  0  0  0  0999 V2000
    6.3301   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -4.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -4.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -2.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70697403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4CwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O3/c1-14(2)6-4-7-15(3)12-13-21-17-8-5-9-18-16(17)10-11-19(20)22-18/h5-6,8-12H,4,7,13H2,1-3H3/b15-12+

> <PUBCHEM_IUPAC_INCHIKEY>
KRYXJBRXTZUNQA-NTCAYCPXSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
298.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCOC1=CC=CC2=C1C=CC(=O)O2)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/COC1=CC=CC2=C1C=CC(=O)O2)/C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  12  8
11  14  8
11  16  8
12  15  8
14  17  8
15  20  8
16  21  8
17  20  8
2  14  8
2  22  8
21  22  8

$$$$