57508554
  -OEChem-04242411562D

 59 57  0     1  0  0  0  0  0999 V2000
    0.5369    6.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982    1.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4651    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    1.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0321    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    5.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    6.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    2.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 50  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  3 59  1  0  0  0  0
  4 20  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  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 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 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
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
57508554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
178

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACBThgAYCCABAAgAIAACQCAAAAAAAAAAAAIEAAAACEBIAAAAAQAAEEAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxypropylammonium;tetradecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropylammonium;tetradecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxypropylazanium;tetradecanoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxypropylazanium;tetradecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylpropylazanium;tetradecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxypropylammonium;myristic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2.C3H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-3(5)2-4/h2-13H2,1H3,(H,15,16);3,5H,2,4H2,1H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
HRTFUMOKDUHNIY-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
304.28516907

> <PUBCHEM_MOLECULAR_FORMULA>
C17H38NO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
304.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)O.CC(C[NH3+])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)O.CC(C[NH3+])O

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.28516907

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  3  3

$$$$