6519
  -OEChem-05261301272D

 49 48  0     1  0  0  0  0  0999 V2000
    6.8301    4.3301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2942   -0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -4.3301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 O   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
    6.3301    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    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
    5.8301    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.5981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8301    2.5981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  1  0  0  0  0
  7 31  1  0  0  0  0
  8 31  1  0  0  0  0
  9 31  1  0  0  0  0
 10 30  1  0  0  0  0
 11 30  1  0  0  0  0
 12 30  1  0  0  0  0
 13 22  1  0  0  0  0
 13 29  1  0  0  0  0
 14 23  1  0  0  0  0
 14 28  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 17 46  1  0  0  0  0
 18 27  1  0  0  0  0
 18 47  1  0  0  0  0
 19 28  1  0  0  0  0
 19 48  1  0  0  0  0
 20 29  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 33  1  0  0  0  0
 27 44  1  0  0  0  0
 28 32  1  0  0  0  0
 28 43  1  0  0  0  0
 29 31  1  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAHgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAADgKwgIMACAAABgAAAAAAAAAAAAAAAAAAAAAAAQAQEAAAAAACAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxy-ethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxy-ethoxy)methyl]propoxy]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol

> <PUBCHEM_IUPAC_NAME>
2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-tris(chloranyl)-1-[3-[2,2,2-tris(chloranyl)-1-oxidanyl-ethoxy]-2,2-bis[[2,2,2-tris(chloranyl)-1-oxidanyl-ethoxy]methyl]propoxy]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxy-ethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxy-ethoxy)methyl]propoxy]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
OKACKALPXHBEMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
725.701899

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16Cl12O8

> <PUBCHEM_MOLECULAR_WEIGHT>
725.69734

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
719.71075

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
26  17  3
27  18  3
28  19  3
29  20  3

$$$$