6437735
 OpenBabel05082101102D

 39 39  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  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 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437735

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
213

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACAAiBCAAACCAAgIAAIiAAGiIgNJiKEMRqCOCKkwBEKqAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxy-1-pentoxy-4-[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-1-pentoxy-4-[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-1-pentoxy-4-[(<I>E</I>)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_NAME>
2-methoxy-1-pentoxy-4-[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-1-pentoxy-4-[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-amoxy-2-methoxy-4-[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-4-6-7-11-17-14-10-9-13(8-5-2)12-15(14)16-3/h5,8-10,12H,4,6-7,11H2,1-3H3/b8-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
IKJFIKIKJWLIQS-VMPITWQZSA-N

>  <PUBCHEM_XLOGP3>
4.6

>  <PUBCHEM_EXACT_MASS>
234.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC1=C(C=C(C=C1)C=CC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC1=C(C=C(C=C1)/C=C/C)OC

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
10  13  8
11  12  8
11  13  8
8  10  8
8  9  8
9  12  8

$$$$
