24843096
 OpenBabel05082101102D

 71 68  0  0  0  0  0  0  0  0999 V2000
    1.4030    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    4.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982    4.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    4.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    4.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    8.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    8.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    8.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    8.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    7.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    7.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    7.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    7.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    5.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    5.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    4.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351    4.6879    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 21  1  0  0  0  0
  3 54  1  0  0  0  0
  6 25  1  0  0  0  0
  6 64  1  0  0  0  0
  7 26  1  0  0  0  0
  7 65  1  0  0  0  0
  8 27  1  0  0  0  0
  8 70  1  0  0  0  0
  9 28  1  0  0  0  0
  9 71  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24843096

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
279

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADhgAYCAALAAoAAAAAAADAAAAAAAAAAAIAIAAADEAIAAAAAAAAEEACRAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dodecyl hydrogen sulfate;ethylene glycol;2-(2-hydroxyethylamino)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
ethane-1,2-diol;2-(2-hydroxyethylamino)ethanol;sulfuric acid dodecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dodecyl hydrogen sulfate;ethane-1,2-diol;2-(2-hydroxyethylamino)ethanol

>  <PUBCHEM_IUPAC_NAME>
dodecyl hydrogen sulfate;ethane-1,2-diol;2-(2-hydroxyethylamino)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecyl hydrogen sulfate;ethane-1,2-diol;2-(2-hydroxyethylamino)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene glycol;2-(2-hydroxyethylamino)ethanol;sulfuric acid lauryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H26O4S.C4H11NO2.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;6-3-1-5-2-4-7;3-1-2-4/h2-12H2,1H3,(H,13,14,15);5-7H,1-4H2;3-4H,1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
CLLKUSRBGZGQSF-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
433.270939

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H43NO8S

>  <PUBCHEM_MOLECULAR_WEIGHT>
433.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOS(=O)(=O)O.C(CO)NCCO.C(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOS(=O)(=O)O.C(CO)NCCO.C(CO)O

>  <PUBCHEM_CACTVS_TPSA>
165

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.270939

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
