18513291
  -OEChem-04242423482D

 41 44  0     0  0  0  0  0  0999 V2000
    5.9674    0.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.2745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -2.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -1.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243   -1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -3.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -2.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -3.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  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 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
18513291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAAAAAADAzBngQ8wLMMGACoA7R3RACCgCA3AiAI2CG4ZNgIIPLA1bGEIQhggADIyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N2O/c24-20(16-22-12-6-2-7-13-22)21-19(17-9-3-1-4-10-17)15-18-11-5-8-14-23(18)21/h1-15H,16H2/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
YOHVQGYNLYSEHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
313.134088170

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N2O+

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C[N+]4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C[N+]4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
25.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.134088170

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  13  8
12  14  8
13  14  8
15  19  8
16  20  8
17  22  8
18  23  8
19  21  8
2  11  8
2  4  8
2  6  8
20  21  8
22  24  8
23  24  8
3  17  8
3  18  8
4  5  8
5  7  8
6  12  8
6  7  8
9  15  8
9  16  8

$$$$