10781720
  -OEChem-05042416462D

 32 33  0     0  0  0  0  0  0999 V2000
    4.1248    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5991    5.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    6.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    6.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    4.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    7.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7489    5.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  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 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
10781720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAAAAAADAzBngQ90LcMGACoA7R3ZACCgCk1AqAJ2CG4ZNiIKPLA3fGEJQhogALIyacYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N2O.BrH/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;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
VAJKHEUUAGWNKP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
316.02113

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13BrN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
317.18

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

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

> <PUBCHEM_CACTVS_TPSA>
25.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.02113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  13  8
11  13  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
3  7  8
3  8  8
4  10  8
4  5  8
4  7  8
5  11  8
5  9  8
8  9  8

$$$$