5084146
  -OEChem-04282423362D

 33 33  0     0  0  0  0  0  0999 V2000
    6.0010   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5084146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
161

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqCcCMkwBELuAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(butoxymethyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(butoxymethyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(butoxymethyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-(butoxymethyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(butoxymethyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(butoxymethyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VLDFMKOUUQYFGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
210.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
210.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  12  8
11  13  8
12  14  8
13  14  8
8  10  8
8  11  8

$$$$
