4233009
  -OEChem-05251300292D

 47 47  0     1  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    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
    6.3301    3.0000    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
    7.1962    3.5000    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
    4.5981   -1.0000    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
    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
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    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
    2.8660   -1.0000    0.0000 C   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
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  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 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4233009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADQegmEIyBoAABACAAiBCAAACCAAgIAAAiAAGCogMJiKFMRqCOCCkwBEIqAfAwDAOQQABAAAIAACCAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxy-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene

> <PUBCHEM_IUPAC_NAME>
1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxy-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxy-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26Cl2O2/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13H,4-7,10-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
TXAVEVGYOGQVAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
332.130985

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.29314

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC1=CC(=C(C=C1CCl)OC)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC1=CC(=C(C=C1CCl)OC)CCl

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.130985

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  14  8
12  15  8
14  17  8
15  16  8
16  18  8
17  18  8
5  7  3

$$$$