16700
  -OEChem-05102409262D

 47 45  0     0  0  0  0  0  0999 V2000
    0.8660    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3660    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    4.4399    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9282    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1278    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7908    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9938    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    4.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    4.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206    4.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    3.9030    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 17  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
16700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAQAAAACACggAICAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium;dodecyl sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
ammonium;dodecyl sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
azanium;dodecyl sulfate

> <PUBCHEM_IUPAC_NAME>
azanium;dodecyl sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanium;dodecyl sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium;lauryl sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BTBJBAZGXNKLQC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
283.18172958

> <PUBCHEM_MOLECULAR_FORMULA>
C12H29NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
283.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.18172958

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$