4189
  -OEChem-05052418582D

 39 41  0     1  0  0  0  0  0999 V2000
    4.5981   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    3.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948    2.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975    2.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    3.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAHAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIAAAAADBbhmiY9kJcMFACgAjBnZAACgC0xF6AJyAAYOoiKbiKBuxmXMAAswAOYqCeQwKAOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

> <PUBCHEM_IUPAC_NAME>
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
BYBLEWFAAKGYCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.3

> <PUBCHEM_EXACT_MASS>
415.983074

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14Cl4N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
416.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
27

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.986024

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  12  8
10  13  8
12  17  8
13  18  8
14  21  8
14  22  8
15  20  8
17  19  8
18  19  8
21  23  8
22  24  8
23  25  8
24  25  8
6  15  8
6  16  8
7  16  8
7  20  8
8  9  3

$$$$