
 CID 11026355

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.1581    1.0136    0.8959 C   0  0  0  0  0
    0.8060    0.9938    0.1976 C   0  0  0  0  0
    0.5081   -0.3774   -0.2601 N   0  0  0  0  0
    1.1730   -0.6183   -1.0538 H   0  0  0  0  0
   -0.3775   -0.4189   -0.7789 H   0  0  0  0  0
    0.5963   -1.4560    0.7466 C   0  0  0  0  0
    1.9520   -1.3971    1.4430 C   0  0  0  0  0
    2.2362   -0.0013    2.0551 C   0  0  0  0  0
    1.3447    0.2881    3.2556 C   0  0  0  0  0
    1.0018    1.4500    3.8311 C   0  0  0  0  0
    0.0216    1.0451    4.8507 C   0  0  0  0  0
   -0.7262    1.7871    5.4599 O   0  0  0  0  0
    0.0538   -0.3152    4.9342 N   0  0  0  0  0
    0.7844   -0.8436    3.8554 O   0  0  0  0  0
    1.3793    2.8764    3.5940 C   0  0  0  0  0
    1.5541    3.7704    4.8539 C   0  0  0  0  0
    2.6393    3.2868    5.8147 C   0  0  0  0  0
    3.9385    2.9572    5.3960 C   0  0  0  0  0
    4.9038    2.5385    6.3155 C   0  0  0  0  0
    4.5798    2.4175    7.6639 C   0  0  0  0  0
    3.2912    2.7177    8.0953 C   0  0  0  0  0
    2.3314    3.1549    7.1801 C   0  0  0  0  0
    1.6770    5.2402    4.4353 C   0  0  0  0  0
    0.5384    6.0642    4.5104 C   0  0  0  0  0
    0.5839    7.3970    4.0954 C   0  0  0  0  0
    1.7678    7.9308    3.5964 C   0  0  0  0  0
    2.9034    7.1307    3.5086 C   0  0  0  0  0
    2.8573    5.7948    3.9180 C   0  0  0  0  0
    1.9122   -1.1527   -2.8599 Br  0  0  0  0  0
    2.9394    0.7647    0.1645 H   0  0  0  0  0
    2.3900    2.0292    1.2167 H   0  0  0  0  0
    0.8061    1.6404   -0.6852 H   0  0  0  0  0
   -0.0091    1.3028    0.8594 H   0  0  0  0  0
   -0.2403   -1.3179    1.4383 H   0  0  0  0  0
    0.4591   -2.4057    0.2208 H   0  0  0  0  0
    2.0111   -2.1842    2.2041 H   0  0  0  0  0
    2.7407   -1.6316    0.7159 H   0  0  0  0  0
    3.2679   -0.0142    2.4308 H   0  0  0  0  0
   -0.6961   -0.8506    5.3529 H   0  0  0  0  0
    0.6046    3.3157    2.9513 H   0  0  0  0  0
    2.3108    2.9194    3.0236 H   0  0  0  0  0
    0.6143    3.7175    5.4150 H   0  0  0  0  0
    4.2273    3.0342    4.3517 H   0  0  0  0  0
    5.9122    2.3113    5.9790 H   0  0  0  0  0
    5.3311    2.0916    8.3783 H   0  0  0  0  0
    3.0319    2.6176    9.1460 H   0  0  0  0  0
    1.3313    3.3870    7.5430 H   0  0  0  0  0
   -0.4019    5.6706    4.8934 H   0  0  0  0  0
   -0.3058    8.0177    4.1634 H   0  0  0  0  0
    1.8067    8.9690    3.2778 H   0  0  0  0  0
    3.8304    7.5467    3.1215 H   0  0  0  0  0
    3.7641    5.2065    3.8264 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
M  CHG  2   3   1  29  -1
M  END

>  <Chemical Name>
CID 11026355

>  <PubChem CID>
11026355

>  <Formula>
C22H25BrN2O2

>  <Molecular Weight>
429.358000

>  <IUPAC Name>
4-(2,2-diphenylethyl)-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C[NH2+]CCC1C2=C(C(=O)NO2)CC(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]

>  <Isomeric SMILES>
C1C[NH2+]CCC1C2=C(C(=O)NO2)CC(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]

>  <InChI Std. ID>
InChI=1S/C22H24N2O2.BrH/c25-22-20(21(26-24-22)18-11-13-23-14-12-18)15-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-10,18-19,23H,11-15H2,(H,24,25);1H

>  <InChI Key>
DQORUFBLZCWTLA-UHFFFAOYSA-N

