
 CID 10880819

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.7585   -0.4151   -2.3098 C   0  0  0  0  0
    4.0266    0.3888   -2.0697 C   0  0  0  0  0
    4.1417    0.8331   -0.6076 C   0  0  0  0  0
    5.3714    1.6336   -0.3661 C   0  0  0  0  0
    5.6061    2.9052   -0.0254 C   0  0  0  0  0
    6.9507    3.2348    0.1309 O   0  0  0  0  0
    7.6149    2.0417   -0.2206 N   0  0  0  0  0
    6.7100    1.0287   -0.3817 C   0  0  0  0  0
    6.9578   -0.1567   -0.4947 O   0  0  0  0  0
    4.6477    4.0405    0.2187 C   0  0  0  0  0
    3.7404    4.3470   -0.9827 C   0  0  0  0  0
    2.8303    5.5320   -0.6931 C   0  0  0  0  0
    2.1029    5.3063    0.5727 N   0  0  0  0  0
    1.4318    4.4931    0.4327 H   0  0  0  0  0
    1.4183    6.0506    0.7519 H   0  0  0  0  0
    2.9213    5.0260    1.7700 C   0  0  0  0  0
    3.8317    3.8373    1.5034 C   0  0  0  0  0
   -0.2111    3.3337    0.2791 Br  0  0  0  0  0
    2.7117   -0.7460   -3.3523 H   0  0  0  0  0
    1.8674    0.1870   -2.1043 H   0  0  0  0  0
    2.7292   -1.3038   -1.6706 H   0  0  0  0  0
    4.0283    1.2629   -2.7310 H   0  0  0  0  0
    4.8898   -0.2263   -2.3492 H   0  0  0  0  0
    4.1511   -0.0475    0.0458 H   0  0  0  0  0
    3.2496    1.4033   -0.3327 H   0  0  0  0  0
    8.5556    1.8725    0.1035 H   0  0  0  0  0
    5.2611    4.9418    0.3760 H   0  0  0  0  0
    3.1240    3.4787   -1.2381 H   0  0  0  0  0
    4.3489    4.5685   -1.8683 H   0  0  0  0  0
    2.0852    5.6687   -1.4824 H   0  0  0  0  0
    3.3992    6.4605   -0.5777 H   0  0  0  0  0
    3.4945    5.9329    1.9895 H   0  0  0  0  0
    2.2369    4.8299    2.6007 H   0  0  0  0  0
    4.5026    3.7002    2.3604 H   0  0  0  0  0
    3.2260    2.9260    1.4341 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
M  CHG  2  13   1  18  -1
M  END

>  <Chemical Name>
CID 10880819

>  <PubChem CID>
10880819

>  <Formula>
C11H19BrN2O2

>  <Molecular Weight>
291.189000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC1=C(ONC1=O)C2CC[NH2+]CC2.[Br-]

>  <Isomeric SMILES>
CCCC1=C(ONC1=O)C2CC[NH2+]CC2.[Br-]

>  <InChI Std. ID>
InChI=1S/C11H18N2O2.BrH/c1-2-3-9-10(15-13-11(9)14)8-4-6-12-7-5-8;/h8,12H,2-7H2,1H3,(H,13,14);1H

>  <InChI Key>
IDJVQIHFCAEZJS-UHFFFAOYSA-N

