220721
  -OEChem-04262403512D

 30 31  0     0  0  0  0  0  0999 V2000
    2.9030   -0.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    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    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    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
    6.0010    0.0000    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
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    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
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
220721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIACAAADQaAmKAwBoAAAgCAAiBCAAACAAAgJQAIiAAGCogIJiKDExKAcAAkwBEImAeA4OQOgCAAIAAIAAAAQABAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxy-phenyl)ethyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxyphenyl)ethyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxyphenyl)ethyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxyphenyl)ethyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-2-[2,2,2-tris(chloranyl)-1-(5-chloranyl-2-oxidanyl-phenyl)ethyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxy-phenyl)ethyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9Cl5O2/c15-7-1-3-11(20)9(5-7)13(14(17,18)19)10-6-8(16)2-4-12(10)21/h1-6,13,20-21H

> <PUBCHEM_IUPAC_INCHIKEY>
HDYCPSGGGILQTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
385.901568

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9Cl5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.5

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.904518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  13  8
10  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  20  8
19  21  8
9  12  8
9  14  8

$$$$