22660
  -OEChem-05142421402D

 61 61  0     0  0  0  0  0  0999 V2000
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 54  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 57  1  0  0  0  0
 23 25  2  0  0  0  0
 23 58  1  0  0  0  0
 24 26  2  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
22660

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAACADhkgY+iJPMFACoADH3XACCgCAxAiAI2KG4ZJgKYPLAkbGXIAhklgDYyAeYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid 2-[[1-oxo-2-(1-pyridin-1-iumyl)ethyl]amino]ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate

> <PUBCHEM_IUPAC_NAME>
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-pyridin-1-ium-1-ylethanoylamino)ethyl dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
UGJWZYARKOFRDB-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
363.26476798

> <PUBCHEM_MOLECULAR_FORMULA>
C21H35N2O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
363.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.26476798

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
22  24  8
23  25  8
24  26  8
25  26  8
5  22  8
5  23  8

$$$$