1338
  -OEChem-10101305022D

 68 69  0     0  0  0  0  0  0999 V2000
    8.9282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 N   0  3  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
    4.5981   -4.2500    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
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    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
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    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
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    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
    9.7942    5.7500    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
    8.0622   -1.2500    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
    9.7942    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -5.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -6.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -5.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -3.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -3.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -4.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 26  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 27  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 23  1  0  0  0  0
 12 48  1  0  0  0  0
 13 22  1  0  0  0  0
 13 47  1  0  0  0  0
 14 25  2  0  0  0  0
 14 50  1  0  0  0  0
 15 24  2  0  0  0  0
 15 49  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 28  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 28  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 30  2  0  0  0  0
 26 63  1  0  0  0  0
 27 29  2  0  0  0  0
 27 64  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
M  CHG  2   2   1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
1338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADAzBmAQywIMAAACIAqRSQACCAAAhAgAIiAEIZIgIIDLAkZGEIAhggADIyAcYiMCOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
allyl-[4-[5-[4-[allyl(dimethyl)ammonio]phenyl]-3-oxo-pentyl]phenyl]-dimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[5-[4-[dimethyl(prop-2-enyl)ammonio]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylammonium

> <PUBCHEM_IUPAC_NAME>
[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxidanylidene-pentyl]phenyl]-dimethyl-prop-2-enyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
allyl-[4-[5-[4-[allyl(dimethyl)ammonio]phenyl]-3-keto-pentyl]phenyl]-dimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2

> <PUBCHEM_IUPAC_INCHIKEY>
ZAEXMNKDGJNLTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
406.298414

> <PUBCHEM_MOLECULAR_FORMULA>
C27H38N2O+2

> <PUBCHEM_MOLECULAR_WEIGHT>
406.60342

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.298414

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  23  8
13  22  8
14  25  8
15  24  8
16  22  8
16  24  8
17  23  8
17  25  8
4  13  8
4  15  8
5  12  8
5  14  8

$$$$