3085846
 OpenBabel05082101102D

 40 40  0  0  0  0  0  0  0  0999 V2000
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  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
M  END
>  <PUBCHEM_COMPOUND_CID>
3085846

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
204

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASwmAMyDoAABACAAiBCAAACCAAgIAAIiAAGiIgdJiKEMRqiOCKkwBEOqAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(diethoxymethyl)-1-ethoxy-2-methoxy-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(diethoxymethyl)-1-ethoxy-2-methoxybenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(diethoxymethyl)-1-ethoxy-2-methoxybenzene

>  <PUBCHEM_IUPAC_NAME>
4-(diethoxymethyl)-1-ethoxy-2-methoxybenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(diethoxymethyl)-1-ethoxy-2-methoxy-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(diethoxymethyl)-1-ethoxy-2-methoxy-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O4/c1-5-16-12-9-8-11(10-13(12)15-4)14(17-6-2)18-7-3/h8-10,14H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KOBWSOGHQMNSSS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
254.151809

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)C(OCC)OCC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)C(OCC)OCC)OC

>  <PUBCHEM_CACTVS_TPSA>
36.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.151809

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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  11  8
6  7  8
6  8  8
7  9  8
8  11  8
9  10  8

$$$$
