57376523
  -OEChem-05032419452D

 71 70  0     0  0  0  0  0  0999 V2000
   11.7953    3.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7953    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    8.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    8.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    8.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    8.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    7.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    7.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    7.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    7.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 20  1  0  0  0  0
  2 59  1  0  0  0  0
  5 29  1  0  0  0  0
  5 71  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 64  1  0  0  0  0
  7 28  1  0  0  0  0
  7 69  1  0  0  0  0
  7 70  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 52  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
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  2  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57376523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADADh2AYyAYLAAoKAAiBCAHBCAEAgAAAIiJgIAIgKcCKAERCQIAAgkACYiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-aminoethylamino)ethanol;2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-aminoethylamino)ethanol;2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-aminoethylamino)ethanol;2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-aminoethylamino)ethanol;2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-azanylethylamino)ethanol;2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-aminoethylamino)ethanol;2-laurylbesylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3S.C4H12N2O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;5-1-2-6-3-4-7/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6-7H,1-5H2

> <PUBCHEM_IUPAC_INCHIKEY>
QMHROMVHGYEQOV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
430.28652900

> <PUBCHEM_MOLECULAR_FORMULA>
C22H42N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
430.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.C(CNCCO)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.C(CNCCO)N

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.28652900

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  22  8
20  23  8
22  24  8
23  25  8
24  25  8

$$$$