
 CID 11069721

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.3111    1.4137    0.3945 C   0  0  0  0  0
   -0.9947    0.6411    0.3157 C   0  0  0  0  0
   -0.8113   -0.5374   -0.5552 N   0  0  0  0  0
   -0.6354   -0.1940   -1.5453 H   0  0  0  0  0
   -1.7000   -1.0279   -0.7088 H   0  0  0  0  0
    0.2655   -1.4770   -0.1886 C   0  0  0  0  0
    1.5852   -0.7319   -0.0172 C   0  0  0  0  0
    1.4861    0.5368    0.8538 C   0  0  0  0  0
    1.4082    0.2588    2.3358 C   0  0  0  0  0
    1.9013    1.0097    3.3258 C   0  0  0  0  0
    1.5910    0.2406    4.5313 C   0  0  0  0  0
    1.9831    0.4875    5.6542 O   0  0  0  0  0
    0.8036   -0.8139    4.1504 N   0  0  0  0  0
    0.7593   -0.9006    2.7425 O   0  0  0  0  0
    2.7048    2.2571    3.3516 C   0  0  0  0  0
    1.9136    3.5407    3.2233 C   0  0  0  0  0
    2.3419    4.5327    2.3347 C   0  0  0  0  0
    1.7078    5.7814    2.2893 C   0  0  0  0  0
    0.6166    6.0901    3.1198 C   0  0  0  0  0
    0.1714    5.0680    3.9777 C   0  0  0  0  0
    0.8160    3.8223    4.0437 C   0  0  0  0  0
    0.0104    7.4485    3.1278 C   0  0  0  0  0
   -0.0108    8.2591    1.9762 C   0  0  0  0  0
   -0.5199    9.5634    2.0029 C   0  0  0  0  0
   -1.0406   10.0860    3.1813 C   0  0  0  0  0
   -1.0527    9.3045    4.3308 C   0  0  0  0  0
   -0.5289    8.0063    4.3036 C   0  0  0  0  0
   -0.7998    0.1965   -3.5249 Br  0  0  0  0  0
    0.5478    1.8254   -0.5951 H   0  0  0  0  0
    0.1827    2.2757    1.0585 H   0  0  0  0  0
   -1.7905    1.2507   -0.1224 H   0  0  0  0  0
   -1.3280    0.2797    1.2935 H   0  0  0  0  0
   -0.0525   -1.9931    0.7208 H   0  0  0  0  0
    0.3361   -2.2206   -0.9890 H   0  0  0  0  0
    2.3419   -1.4168    0.3851 H   0  0  0  0  0
    1.9437   -0.4355   -1.0121 H   0  0  0  0  0
    2.4092    1.1059    0.6787 H   0  0  0  0  0
    0.7497   -1.6531    4.7116 H   0  0  0  0  0
    3.4476    2.2045    2.5453 H   0  0  0  0  0
    3.2926    2.3167    4.2765 H   0  0  0  0  0
    3.2023    4.3651    1.6897 H   0  0  0  0  0
    2.1181    6.5312    1.6159 H   0  0  0  0  0
   -0.6795    5.2346    4.6354 H   0  0  0  0  0
    0.4642    3.0933    4.7713 H   0  0  0  0  0
    0.3746    7.8870    1.0296 H   0  0  0  0  0
   -0.5039   10.1696    1.1006 H   0  0  0  0  0
   -1.4322   11.0994    3.2044 H   0  0  0  0  0
   -1.4567    9.7063    5.2565 H   0  0  0  0  0
   -0.5260    7.4444    5.2348 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  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 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  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 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  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 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  CHG  2   3   1  28  -1
M  END

>  <Chemical Name>
CID 11069721

>  <PubChem CID>
11069721

>  <Formula>
C21H23BrN2O2

>  <Molecular Weight>
415.331000

>  <IUPAC Name>
4-[(4-phenylphenyl)methyl]-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)CC3=CC=C(C=C3)C4=CC=CC=C4.[Br-]

>  <Isomeric SMILES>
C1C[NH2+]CCC1C2=C(C(=O)NO2)CC3=CC=C(C=C3)C4=CC=CC=C4.[Br-]

>  <InChI Std. ID>
InChI=1S/C21H22N2O2.BrH/c24-21-19(20(25-23-21)18-10-12-22-13-11-18)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16;/h1-9,18,22H,10-14H2,(H,23,24);1H

>  <InChI Key>
QIHPJFBAKAZCCA-UHFFFAOYSA-N

