57508445
  -OEChem-04262403502D

 63 61  0     0  0  0  0  0  0999 V2000
    0.5369    5.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.9749    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4651    5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    4.9130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    5.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    5.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 61  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  3 62  1  0  0  0  0
  4 23  1  0  0  0  0
  4 63  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
57508445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
184

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADhgAYCCALAAgAIAACQCAAAAAAAAAAAAIEIAAACEBIAAAAAQAAEEACQAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(2-hydroxyethyl)ammonium;tetradecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
bis(2-hydroxyethyl)ammonium;tetradecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis(2-hydroxyethyl)azanium;tetradecanoic acid

> <PUBCHEM_IUPAC_NAME>
bis(2-hydroxyethyl)azanium;tetradecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-hydroxyethyl)azanium;tetradecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bis(2-hydroxyethyl)ammonium;myristic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;6-3-1-5-2-4-7/h2-13H2,1H3,(H,15,16);5-7H,1-4H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
FUQCJMSCGSVFNQ-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
334.29573376

> <PUBCHEM_MOLECULAR_FORMULA>
C18H40NO4+

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)O.C(CO)[NH2+]CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)O.C(CO)[NH2+]CCO

> <PUBCHEM_CACTVS_TPSA>
94.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.29573376

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$