5564
  -OEChem-12081515592D

 24 25  0     0  0  0  0  0  0999 V2000
    6.0010    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIACAAACAaAkCAwBoAABgCAACBCAAACCAAgJUAIiAAGi4gNJiOHMxqCeCOkwBELuAeAQAAAACAAAQCASAAAQAACAQCQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-2-(2,4-dichlorophenoxy)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-2-(2,4-dichlorophenoxy)phenol

> <PUBCHEM_IUPAC_NAME>
5-chloro-2-(2,4-dichlorophenoxy)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-2-(2,4-dichlorophenoxy)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

> <PUBCHEM_IUPAC_INCHIKEY>
XEFQLINVKFYRCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
287.951163

> <PUBCHEM_MOLECULAR_FORMULA>
C12H7Cl3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
289.54178

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.951163

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  16  8
13  16  8
14  17  8
15  17  8
6  8  8
6  9  8
7  10  8
7  11  8
8  12  8
9  13  8

$$$$
