34869
  -OEChem-05102409432D

 54 55  0     0  0  0  0  0  0999 V2000
    8.9803    4.9537    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0106    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    6.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4747    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    8.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    8.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    9.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    9.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    9.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    9.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    7.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    7.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    9.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    9.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    7.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    7.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    8.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578    8.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    7.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    5.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   10.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   10.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   10.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   10.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    4.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    6.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    6.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    9.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    9.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    2.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    7.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    7.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    8.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  2 54  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
34869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABgAAAAABQAAAHgAQCAAADCjBmAQwCILAAgCIAiDSCACCAAAgAAAIiIEIBIgIIDKAkRGEYAhkkACIiAeYyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-carboxyhexyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
6-carboxyhexyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ammonium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-carboxyhexyl(2-tricyclo[9.4.0.0<SUP>3,8</SUP>]pentadeca-1(15),3,5,7,11,13-hexaenyl)azanium;chloride

> <PUBCHEM_IUPAC_NAME>
6-carboxyhexyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7-oxidanyl-7-oxidanylidene-heptyl)-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-carboxyhexyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H

> <PUBCHEM_IUPAC_INCHIKEY>
VDPUXONTAVMIKZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
373.1808568

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
373.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2C(C3=CC=CC=C31)[NH2+]CCCCCCC(=O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2C(C3=CC=CC=C31)[NH2+]CCCCCCC(=O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.1808568

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
15  21  8
16  22  8
18  23  8
19  24  8
21  23  8
22  24  8
6  15  8
6  9  8
7  10  8
7  16  8
9  18  8

$$$$