18513269
  -OEChem-05082406132D

 45 47  0     0  0  0  0  0  0999 V2000
    3.4596    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.5044    6.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.9383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    4.9882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2152    7.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    8.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    9.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    6.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    8.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    9.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    4.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    5.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    9.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    3.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    8.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    9.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    6.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    5.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    9.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    7.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    4.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    3.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    5.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    5.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    5.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    2.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    9.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    7.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    2.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4188    8.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
18513269

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAAAAAADAzBngQ+wLMMGACoA7R3RACCgCA3AiAI2CG4ZNgIIPLA1bGEIQhggADIyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-methylpyridin-1-ium-1-yl)-1-(2-phenylindolizin-3-yl)ethanone;chloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylpyridin-1-ium-1-yl)-1-(2-phenylindolizin-3-yl)ethanone;chloride

> <PUBCHEM_IUPAC_NAME>
2-(2-methylpyridin-1-ium-1-yl)-1-(2-phenylindolizin-3-yl)ethanone;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylpyridin-1-ium-1-yl)-1-(2-phenylindolizin-3-yl)ethanone;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-methylpyridin-1-ium-1-yl)-1-(2-phenylindolizin-3-yl)ethanone;chloride

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

> <PUBCHEM_IUPAC_INCHIKEY>
NIRXKBBJDDMZCI-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
362.1185909

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
362.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=[N+]1CC(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=[N+]1CC(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
25.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.1185909

> <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>
11  17  8
11  18  8
12  15  8
13  16  8
14  20  8
15  16  8
17  23  8
18  24  8
19  22  8
20  25  8
22  25  8
23  26  8
24  26  8
3  12  8
3  5  8
3  7  8
4  14  8
4  19  8
5  6  8
6  8  8
7  13  8
7  8  8

$$$$