67841934
  -OEChem-05062416062D

 57 58  0     0  0  0  0  0  0999 V2000
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    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
    8.9282   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.7500    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
    9.7942   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.2500    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
    5.2087    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 43  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 21  2  0  0  0  0
 13 44  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  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
 17 20  2  0  0  0  0
 17 48  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  2  0  0  0  0
 23 54  1  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
67841934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAjBmgQ8wJPMEACoAjV3VACCgCAxEiAI2CE4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(phenylmethyl)-3-pyridin-1-iumyl]-10-undecenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide

> <PUBCHEM_IUPAC_NAME>
N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(phenylmethyl)pyridin-1-ium-3-yl]undec-10-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O/c1-2-3-4-5-6-7-8-12-17-23(26)24-22-16-13-18-25(20-22)19-21-14-10-9-11-15-21/h2,9-11,13-16,18,20H,1,3-8,12,17,19H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
JULMAXKXWDIZQW-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
351.243638617

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N2O+

> <PUBCHEM_MOLECULAR_WEIGHT>
351.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCCCCCCCCC(=O)NC1=C[N+](=CC=C1)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCCCCCCCCC(=O)NC1=C[N+](=CC=C1)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
33

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.243638617

> <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>
14  16  8
14  17  8
17  20  8
18  22  8
18  23  8
19  20  8
22  24  8
23  25  8
24  26  8
25  26  8
3  16  8
3  19  8

$$$$