61266
  -OEChem-05191313162D

 61 59  0     0  0  0  0  0  0999 V2000
    1.7321    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8660    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5981    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2321    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4545    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3205    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9938    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7908    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1278    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7258    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5919    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3889    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1210    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3239    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1899    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9870    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8530    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0560    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9220    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7190    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4965    0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7235    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8765    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  3 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
61266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;octadecyl sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;octadecyl sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;octadecyl sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;octadecyl sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;stearyl sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NWZBFJYXRGSRGD-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
372.231025

> <PUBCHEM_MOLECULAR_FORMULA>
C18H37NaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
372.538749

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.231025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

$$$$