10781721
  -OEChem-05062409152D

 31 33  0     0  0  0  0  0  0999 V2000
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    2.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
10781721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAAAAAADAzBngQ90LcMGACoA7R3ZACCgCk1AqAJ2CG4ZNiIKPLA3fGEJQhogALIyacYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-yl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-2-(2-pyrrolo[1,2-c]pyrimidin-2-iumyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-ylethanone

> <PUBCHEM_IUPAC_NAME>
1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenyl-2-pyrrolo[1,2-c]pyrimidin-2-ium-2-yl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N2O/c18-15(13-5-2-1-3-6-13)11-16-10-8-14-7-4-9-17(14)12-16/h1-10,12H,11H2/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
POCYDDKQHFUEGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
237.102788042

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N2O+

> <PUBCHEM_MOLECULAR_WEIGHT>
237.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C[N+]2=CN3C=CC=C3C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C[N+]2=CN3C=CC=C3C=C2

> <PUBCHEM_CACTVS_TPSA>
25.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.102788042

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  12  8
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  6  8
2  7  8
3  4  8
3  6  8
3  9  8
4  10  8
4  8  8
7  8  8
9  12  8

$$$$