18513265
  -OEChem-05102418182D

 48 50  0     0  0  0  0  0  0999 V2000
    9.4172    4.0304    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.5044    3.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    2.4904    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2152    5.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    6.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    4.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    3.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    6.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    1.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    6.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    7.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    3.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    3.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    7.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    7.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    7.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    2.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    2.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    1.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    7.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4188    5.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  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 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
18513265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <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>
1-(8-methyl-2-phenyl-indolizin-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;chloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(8-methyl-2-phenylindolizin-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;chloride

> <PUBCHEM_IUPAC_NAME>
1-(8-methyl-2-phenylindolizin-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;chloride

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N2O.ClH/c1-17-9-8-14-25-21(17)15-20(19-11-4-3-5-12-19)23(25)22(26)16-24-13-7-6-10-18(24)2;/h3-15H,16H2,1-2H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
LMEDDCJMOSWYAX-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
376.1342410

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
376.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CN2C1=CC(=C2C(=O)C[N+]3=CC=CC=C3C)C4=CC=CC=C4.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CN2C1=CC(=C2C(=O)C[N+]3=CC=CC=C3C)C4=CC=CC=C4.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
25.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.1342410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  18  8
12  19  8
13  15  8
14  15  8
17  21  8
18  23  8
19  24  8
20  25  8
21  26  8
23  27  8
24  27  8
25  26  8
3  13  8
3  5  8
3  6  8
4  17  8
4  20  8
5  7  8
6  8  8
6  9  8
7  8  8
9  14  8

$$$$