8778
  -OEChem-05102418132D

 43 42  0     0  0  0  0  0  0999 V2000
    3.4030    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAIAAAAAAADAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dodecyl hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid dodecyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dodecyl hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
dodecyl hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecyl hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid lauryl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
MOTZDAYCYVMXPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
266.15518048

> <PUBCHEM_MOLECULAR_FORMULA>
C12H26O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
266.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.15518048

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$