71536950
  -OEChem-04252416422D

 42 43  0     1  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
    9.8222   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.4827    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   -0.9827    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
    2.8660   -1.4827    0.0000 C   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
    7.1962   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71536950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADBSgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(1-propylpentoxy)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-octan-4-yloxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-octan-4-yloxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-octan-4-yloxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-octan-4-yloxychromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(1-propylpentoxy)coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O3/c1-3-5-7-14(6-4-2)19-15-10-8-13-9-11-17(18)20-16(13)12-15/h8-12,14H,3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SKQYKKYIYHRXIE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
274.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
274.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CCC)OC1=CC2=C(C=C1)C=CC(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CCC)OC1=CC2=C(C=C1)C=CC(=O)O2

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  13  8
11  14  8
13  15  8
14  17  8
15  16  8
16  17  8
16  18  8
18  19  8
19  20  8
2  15  8
2  20  8
4  6  3

$$$$