3450
 OpenBabel05082101102D

 96 96  0  0  0  0  0  0  0  0999 V2000
    8.0622   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.6340    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6340    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8923   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768    2.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1866    3.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7116    0.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4019    0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0000   -0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3097   -0.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4174   -2.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4174   -2.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -0.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -2.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -2.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -2.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -2.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    3.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742    2.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9142    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344   -2.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8923   -1.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5123   -0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8923   -0.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 31  1  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 21  1  0  0  0  0
  3 33  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 21  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 22  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 24  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 25  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 26  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 27  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 28  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 29  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 30  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
 29 90  1  0  0  0  0
 30 91  1  0  0  0  0
 30 92  1  0  0  0  0
 30 93  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 94  1  0  0  0  0
 35 36  1  0  0  0  0
 35 95  1  0  0  0  0
 36 96  1  0  0  0  0
M  CHG  3   4   1   5   1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
3450

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
489

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAACAThkAYyBoMABACAACBCAAACCAAgIAAIiAAOiIgPJyKEMRqDOCKlwBWaqAeAYAwAAAAACAAAQAAAAAAQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethyl-ammonium

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethylammonium

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium

>  <PUBCHEM_IUPAC_NAME>
2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethyl-azanium

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethyl-ammonium

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3

>  <PUBCHEM_IUPAC_INCHIKEY>
OZLPUNFFCJDMJD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
510.463468

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H60N3O3+3

>  <PUBCHEM_MOLECULAR_WEIGHT>
510.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC

>  <PUBCHEM_CACTVS_TPSA>
27.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.463468

>  <PUBCHEM_TOTAL_CHARGE>
3

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$
