70484652
  -OEChem-04262400102D

 57 58  0     0  0  0  0  0  0999 V2000
    0.0000    4.5473    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    7.7560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991    1.2552    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0735    8.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331    2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5290    2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0452    4.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5290    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5290    2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3773    5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0290    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396    9.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    9.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056    8.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    8.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2301    0.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486    3.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190    0.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190    3.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    4.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    5.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8390    0.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8390    3.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    6.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0350    1.6353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381    9.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410    9.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    9.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    9.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956    8.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0315    9.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    8.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515    8.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 51  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
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 13 19  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
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 19 26  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
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 21 24  1  0  0  0  0
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 23 25  1  0  0  0  0
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 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
70484652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAgAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAEAB0AAAHgAQAAAADAjBngQ+gJPMEACoAzV3VACCgCAxAiAI2KE4ZNgIIHLAlZGEIAhglgDIyQcYiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-diphenyl-7-vinyl-indolizin-4-ium-3-one;N-ethylethanamine;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethenyl-1,2-diphenyl-3-indolizin-4-iumone;N-ethylethanamine;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethenyl-1,2-diphenylindolizin-4-ium-3-one;<I>N</I>-ethylethanamine;iodide

> <PUBCHEM_IUPAC_NAME>
7-ethenyl-1,2-diphenylindolizin-4-ium-3-one;N-ethylethanamine;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethenyl-1,2-diphenyl-indolizin-4-ium-3-one;N-ethylethanamine;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethylamine;1,2-diphenyl-7-vinyl-indolizin-4-ium-3-one;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16NO.C4H11N.HI/c1-2-16-13-14-23-19(15-16)20(17-9-5-3-6-10-17)21(22(23)24)18-11-7-4-8-12-18;1-3-5-4-2;/h2-15H,1H2;5H,3-4H2,1-2H3;1H/q+1;;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
RYENTOIABLFRIA-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
510.11681

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27IN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
510.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNCC.C=CC1=CC2=[N+](C=C1)C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNCC.C=CC1=CC2=[N+](C=C1)C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4.[I-]

> <PUBCHEM_CACTVS_TPSA>
33

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.11681

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  17  8
11  18  8
12  14  8
13  14  8
15  20  8
16  21  8
17  22  8
18  23  8
20  24  8
21  24  8
22  25  8
23  25  8
3  12  8
3  6  8
6  10  8
9  15  8
9  16  8

$$$$