
 CHEMBL343112

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.8624   -3.7489   -0.9195 C   0  0  0  0  0
    4.9628   -2.9689   -0.3797 N   0  0  0  0  0
    4.9857   -1.6266   -0.3864 C   0  0  0  0  0
    6.0698   -1.2351    0.3019 N   0  0  0  0  0
    6.6907   -2.3498    0.8401 C   0  0  0  0  0
    5.9991   -3.4415    0.3996 C   0  0  0  0  0
    6.3776    0.1670    0.6157 C   0  0  0  0  0
    7.6746    0.6239   -0.0660 C   0  0  0  0  0
    8.0810    2.0323    0.3060 C   0  0  0  0  0
    9.6104    2.0433    0.0961 C   0  0  0  0  0
    9.9056    0.5735    0.4561 C   0  0  0  0  0
   10.9853    0.0756    0.7448 O   0  0  0  0  0
    8.7687   -0.1811    0.3835 O   0  0  0  0  0
   10.1893    3.0835    1.0783 C   0  0  0  0  0
   10.0451    4.4581    0.8012 C   0  0  0  0  0
   10.5123    5.4286    1.6910 C   0  0  0  0  0
   11.1279    5.0478    2.8787 C   0  0  0  0  0
   11.2777    3.6975    3.1759 C   0  0  0  0  0
   10.8110    2.7246    2.2876 C   0  0  0  0  0
   10.1048    2.2847   -1.3471 C   0  0  0  0  0
    9.2662    2.6770   -2.4040 C   0  0  0  0  0
    9.7750    2.8677   -3.6939 C   0  0  0  0  0
   11.1289    2.6761   -3.9531 C   0  0  0  0  0
   11.9812    2.3027   -2.9211 C   0  0  0  0  0
   11.4763    2.1150   -1.6330 C   0  0  0  0  0
    2.4023   -0.4475    1.4508 Br  0  0  0  0  0
    4.2602   -4.6501   -1.3945 H   0  0  0  0  0
    3.3200   -3.1625   -1.6663 H   0  0  0  0  0
    3.1877   -4.0264   -0.1057 H   0  0  0  0  0
    4.2612   -0.9776   -0.8667 H   0  0  0  0  0
    7.5369   -2.2177    1.4912 H   0  0  0  0  0
    6.0864   -4.4988    0.5686 H   0  0  0  0  0
    6.4624    0.2394    1.7070 H   0  0  0  0  0
    5.5425    0.7985    0.2938 H   0  0  0  0  0
    7.5861    0.4922   -1.1506 H   0  0  0  0  0
    7.8482    2.1968    1.3688 H   0  0  0  0  0
    7.5256    2.7974   -0.2437 H   0  0  0  0  0
    9.5666    4.7917   -0.1178 H   0  0  0  0  0
   10.3945    6.4834    1.4557 H   0  0  0  0  0
   11.4912    5.8015    3.5723 H   0  0  0  0  0
   11.7591    3.3960    4.1034 H   0  0  0  0  0
   10.9511    1.6850    2.5749 H   0  0  0  0  0
    8.2047    2.8535   -2.2629 H   0  0  0  0  0
    9.1115    3.1719   -4.5004 H   0  0  0  0  0
   11.5207    2.8246   -4.9561 H   0  0  0  0  0
   13.0416    2.1579   -3.1134 H   0  0  0  0  0
   12.1741    1.8302   -0.8446 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 14  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  CHG  2   2   1  26  -1
M  END

>  <Chemical Name>
CHEMBL343112

>  <PubChem CID>
10093139

>  <Formula>
C21H21BrN2O2

>  <Molecular Weight>
413.315000

>  <IUPAC Name>
5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+]1=CN(C=C1)CC2CC(C(=O)O2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]

>  <Isomeric SMILES>
C[N+]1=CN(C=C1)CC2CC(C(=O)O2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]

>  <InChI Std. ID>
InChI=1S/C21H21N2O2.BrH/c1-22-12-13-23(16-22)15-19-14-21(20(24)25-19,17-8-4-2-5-9-17)18-10-6-3-7-11-18;/h2-13,16,19H,14-15H2,1H3;1H/q+1;/p-1

>  <InChI Key>
ARQLGHDSLPZPRV-UHFFFAOYSA-M

