4115944
  -OEChem-05181310042D

 38 39  0     0  0  0  0  0  0999 V2000
    8.0622    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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
    5.4641   -0.2500    0.0000 N   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
    5.4641    0.7500    0.0000 C   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
    6.3301    1.2500    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
    7.1962    2.7500    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
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.6423    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
    4.8101   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4115944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQAAAACAbhkCYwBoLABACAACBCAAACCAAgJUAIiIAOC4gOJiOFMxqDOCCk0BGYqAeAQAAAAAAQAQAACAAAACACAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,5-dichlorophenoxy)-N-[2-(2,5-dichlorophenoxy)ethyl]ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,5-dichlorophenoxy)-N-[2-(2,5-dichlorophenoxy)ethyl]ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(2,5-dichlorophenoxy)-N-[2-(2,5-dichlorophenoxy)ethyl]ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,5-bis(chloranyl)phenoxy]-N-[2-[2,5-bis(chloranyl)phenoxy]ethyl]ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bis[2-(2,5-dichlorophenoxy)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15Cl4NO2/c17-11-1-3-13(19)15(9-11)22-7-5-21-6-8-23-16-10-12(18)2-4-14(16)20/h1-4,9-10,21H,5-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
WQDJMXPOZWRTRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
394.982739

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15Cl4NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.1078

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)OCCNCCOC2=C(C=CC(=C2)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)OCCNCCOC2=C(C=CC(=C2)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
30.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.985689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  14  8
12  17  8
13  15  8
13  16  8
14  21  8
15  20  8
16  19  8
17  18  8
18  23  8
19  22  8
20  22  8
21  23  8

$$$$