
 CID 11014600

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.3192    1.2595   -0.4267 C   0  0  0  0  0
   -0.1226    1.7473   -0.4489 C   0  0  0  0  0
   -1.0049    0.6558   -0.9083 N   0  0  0  0  0
   -0.8035    0.4833   -1.9383 H   0  0  0  0  0
   -1.9814    0.9644   -0.9847 H   0  0  0  0  0
   -0.8957   -0.6372   -0.2002 C   0  0  0  0  0
    0.5603   -1.0871   -0.1837 C   0  0  0  0  0
    1.4965   -0.0104    0.4254 C   0  0  0  0  0
    1.2963    0.1330    1.9299 C   0  0  0  0  0
    1.5231    1.1500    2.7761 C   0  0  0  0  0
    1.0182    0.6412    4.0607 C   0  0  0  0  0
    0.7741    1.3077    5.0499 O   0  0  0  0  0
    0.7935   -0.6952    3.9149 N   0  0  0  0  0
    0.8233   -1.0304    2.5490 O   0  0  0  0  0
    2.0455    2.5434    2.6807 C   0  0  0  0  0
    3.5422    2.6500    2.9312 C   0  0  0  0  0
    4.4043    2.4176    1.8410 C   0  0  0  0  0
    5.7852    2.4809    1.9879 C   0  0  0  0  0
    6.3350    2.7672    3.2313 C   0  0  0  0  0
    5.5155    2.9998    4.3430 C   0  0  0  0  0
    6.1046    3.2806    5.5874 C   0  0  0  0  0
    5.3242    3.5201    6.7150 C   0  0  0  0  0
    3.9426    3.4901    6.6079 C   0  0  0  0  0
    3.3432    3.2161    5.3750 C   0  0  0  0  0
    4.1017    2.9520    4.2102 C   0  0  0  0  0
   -0.9250    0.3429   -3.9499 Br  0  0  0  0  0
    1.6317    1.0324   -1.4554 H   0  0  0  0  0
    1.9841    2.0616   -0.1088 H   0  0  0  0  0
   -0.2482    2.5836   -1.1432 H   0  0  0  0  0
   -0.4733    2.0559    0.5405 H   0  0  0  0  0
   -1.3003   -0.4894    0.8059 H   0  0  0  0  0
   -1.5295   -1.3543   -0.7307 H   0  0  0  0  0
    0.6461   -2.0410    0.3495 H   0  0  0  0  0
    0.8845   -1.2978   -1.2114 H   0  0  0  0  0
    2.5265   -0.3666    0.2889 H   0  0  0  0  0
    0.1975   -1.2085    4.5487 H   0  0  0  0  0
    1.4925    3.2060    3.3555 H   0  0  0  0  0
    1.8255    2.9771    1.7017 H   0  0  0  0  0
    4.0082    2.1881    0.8563 H   0  0  0  0  0
    6.4353    2.3058    1.1344 H   0  0  0  0  0
    7.4181    2.8091    3.3265 H   0  0  0  0  0
    7.1875    3.3127    5.6891 H   0  0  0  0  0
    5.7947    3.7304    7.6713 H   0  0  0  0  0
    3.3215    3.6760    7.4804 H   0  0  0  0  0
    2.2577    3.2122    5.3533 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  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 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  9  1  0  0  0
  8 35  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 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
M  CHG  2   3   1  26  -1
M  END

>  <Chemical Name>
CID 11014600

>  <PubChem CID>
11014600

>  <Formula>
C19H21BrN2O2

>  <Molecular Weight>
389.293000

>  <IUPAC Name>
4-(naphthalen-1-ylmethyl)-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=CC4=CC=CC=C43.[Br-]

>  <Isomeric SMILES>
C1C[NH2+]CCC1C2=C(C(=O)NO2)CC3=CC=CC4=CC=CC=C43.[Br-]

>  <InChI Std. ID>
InChI=1S/C19H20N2O2.BrH/c22-19-17(18(23-21-19)14-8-10-20-11-9-14)12-15-6-3-5-13-4-1-2-7-16(13)15;/h1-7,14,20H,8-12H2,(H,21,22);1H

>  <InChI Key>
LJVKTRWFCWIBOO-UHFFFAOYSA-N

