
 UNII-JO67EL43YO

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.8882    0.0123    0.0352 C   0  0  0  0  0
    2.4095   -0.0557    0.0346 N   0  0  0  0  0
    2.8668   -0.7748    1.3008 C   0  0  0  0  0
    2.8642   -0.8384   -1.1914 C   0  0  0  0  0
    2.9607    1.3857    0.0000 C   0  0  0  0  0
    4.4047    1.3857    0.0000 C   0  0  0  0  0
    5.5949    1.3857    0.0000 C   0  0  0  0  0
    7.0389    1.3857    0.0000 C   0  0  0  0  0
    7.5321    2.7306    0.0836 O   0  0  0  0  0
    7.5643    3.2312    1.3474 C   0  0  0  0  0
    7.2077    2.5994    2.3286 O   0  0  0  0  0
    7.9987    4.5274    1.2989 N   0  0  0  0  0
    8.1576    5.4128    2.3819 C   0  0  0  0  0
    8.0658    5.0168    3.7188 C   0  0  0  0  0
    8.2138    5.9555    4.7408 C   0  0  0  0  0
    8.4538    7.2940    4.4456 C   0  0  0  0  0
    8.5621    7.6951    3.1156 C   0  0  0  0  0
    8.4224    6.7567    2.0883 C   0  0  0  0  0
    8.0956    5.4499    6.3821 Cl  0  0  0  0  0
    0.5630    0.5221   -0.8765 H   0  0  0  0  0
    0.5648    0.5650    0.9220 H   0  0  0  0  0
    0.4950   -1.0088    0.0595 H   0  0  0  0  0
    2.5650   -0.1786    2.1667 H   0  0  0  0  0
    3.9529   -0.8987    1.2744 H   0  0  0  0  0
    2.3869   -1.7580    1.3287 H   0  0  0  0  0
    2.5639   -0.2861   -2.0867 H   0  0  0  0  0
    2.3828   -1.8210   -1.1709 H   0  0  0  0  0
    3.9502   -0.9623   -1.1600 H   0  0  0  0  0
    2.5585    1.9029    0.8781 H   0  0  0  0  0
    2.5583    1.8602   -0.9018 H   0  0  0  0  0
    7.4141    0.9733   -0.9427 H   0  0  0  0  0
    7.4598    0.7595    0.7954 H   0  0  0  0  0
    8.1638    4.8815    0.3663 H   0  0  0  0  0
    7.8964    3.9820    3.9958 H   0  0  0  0  0
    8.5611    8.0235    5.2443 H   0  0  0  0  0
    8.7520    8.7397    2.8794 H   0  0  0  0  0
    8.5087    7.0984    1.0594 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  3  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
UNII-JO67EL43YO

>  <PubChem CID>
4022

>  <Formula>
C14H18ClN2O2+

>  <Molecular Weight>
281.760000

>  <IUPAC Name>
4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl

>  <Isomeric SMILES>
C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl

>  <InChI Std. ID>
InChI=1S/C14H17ClN2O2/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13/h6-8,11H,9-10H2,1-3H3/p+1

>  <InChI Key>
DDKOMKXCUXCQBS-UHFFFAOYSA-O

