5066234
  -OEChem-05302104252D

 42 43  0     1  0  0  0  0  0999 V2000
    3.4030   -2.2694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -0.5566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    2.9688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    1.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1761    1.6816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3671    2.2694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5580    1.6816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.2694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8181    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070    1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145    1.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195    2.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    1.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    0.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044    1.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    1.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    2.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 38  1  0  0  0  0
  8 14  1  0  0  0  0
  8 39  1  0  0  0  0
  9 17  1  0  0  0  0
  9 40  1  0  0  0  0
 10 18  1  0  0  0  0
 10 41  1  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5066234

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAGAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAAAAAAAAGgIACAAACBewgEMACAAABgAAAAAAAAAAAAAAAAAAAAAAAwAREAIBAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,5-bis(chloromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-(hydroxymethyl)tetrahydropyran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2,5-bis(chloromethyl)-3,4-dihydroxy-2-oxolanyl]oxy]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
2-[2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,5-bis(chloromethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-chloranyl-6-(hydroxymethyl)oxane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,5-bis(chloromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-methylol-tetrahydropyran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2

> <PUBCHEM_IUPAC_INCHIKEY>
BAQAVOSOZGMPRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <PUBCHEM_EXACT_MASS>
396.014551

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19Cl3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
397.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.014551

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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>
19  1  3
18  10  3
12  21  3
15  22  3
20  23  3
16  5  3
13  7  3
14  8  3
17  9  3

$$$$
