124161
  -OEChem-11211312272D

 71 70  0     1  0  0  0  0  0999 V2000
    6.3301   -2.8170    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -3.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6760   -1.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    1.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    3.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    3.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401   -1.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6804   -3.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004   -2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    3.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    4.2200    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  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  1  0  0  0  0
  5 28  1  0  0  0  0
  6 65  1  0  0  0  0
  8 26  2  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  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 25  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  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 27  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 28  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 29  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 27 30  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
M  CHG  1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
124161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCCAMABRAIQACQCIAAAAAAAAAAAAEIAAADABIAAAACAAAFAAASAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,3-di(hexanoyloxy)propoxy-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2,3-bis(1-oxohexoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylammonium

> <PUBCHEM_IUPAC_NAME>
2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,3-di(hexanoyloxy)propoxy-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,3-dicaproyloxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
DVZARZBAWHITHR-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
454.256979

> <PUBCHEM_MOLECULAR_FORMULA>
C20H41NO8P+

> <PUBCHEM_MOLECULAR_WEIGHT>
454.515202

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.256979

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  17  3

$$$$
