31250
  -OEChem-05082417032D

 93 92  0     0  0  0  0  0  0999 V2000
   15.8564    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7162   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3957   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3793    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4483   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0228    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2497    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4028    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
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  6 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 13  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 14  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 15  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 16  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 17  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 18  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 19  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 20  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 21  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 22  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 23  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 24  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 25  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 26  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 27  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 28  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 29  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 35  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCCAAABAgIAACQCAAAAAAAABAAAAEAAAAAAAIgAAACAAAEAAAgAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dodecyl 3-(3-dodecoxy-3-oxo-propyl)sulfanylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3-dodecoxy-3-oxopropyl)thio]propanoic acid dodecyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate

> <PUBCHEM_IUPAC_NAME>
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecyl 3-(3-dodecoxy-3-oxidanylidene-propyl)sulfanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3-keto-3-lauryloxy-propyl)thio]propionic acid lauryl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GHKOFFNLGXMVNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
11.7

> <PUBCHEM_EXACT_MASS>
514.40558150

> <PUBCHEM_MOLECULAR_FORMULA>
C30H58O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
514.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
77.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.40558150

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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

$$$$