18513297
  -OEChem-05042415432D

 44 47  0     0  0  0  0  0  0999 V2000
    5.9674   -0.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.7745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243   -1.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -2.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -3.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -4.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
18513297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAAAAAADAzBngQ+wLMMGACoA7R3RACCgCA3AiAI2CG4ZNgIIPLA1bGEIQhggADIyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(8-methyl-2-phenyl-indolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(8-methyl-2-phenyl-3-indolizinyl)-2-(1-pyridin-1-iumyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(8-methyl-2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-ylethanone

> <PUBCHEM_IUPAC_NAME>
1-(8-methyl-2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(8-methyl-2-phenyl-indolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(8-methyl-2-phenyl-indolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N2O/c1-17-9-8-14-24-20(17)15-19(18-10-4-2-5-11-18)22(24)21(25)16-23-12-6-3-7-13-23/h2-15H,16H2,1H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
GKLAWKCDUJIIFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
327.149738234

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N2O+

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CN2C1=CC(=C2C(=O)C[N+]3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CN2C1=CC(=C2C(=O)C[N+]3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
25.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.149738234

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  16  8
10  17  8
11  14  8
13  14  8
16  20  8
17  21  8
18  23  8
19  24  8
2  11  8
2  4  8
2  5  8
20  22  8
21  22  8
23  25  8
24  25  8
3  18  8
3  19  8
4  6  8
5  7  8
5  8  8
6  7  8
8  13  8

$$$$