
 CHEMBL97235

 42 42  0  0  0  0  0  0  0  0999 V2000
    1.6448   -1.4322    1.9055 C   0  0  0  0  0
    2.4134   -0.9175    0.7825 N   0  0  0  0  0
    3.8294   -0.6477    1.0248 C   0  0  0  0  0
    4.1123    0.7904    0.9327 C   0  0  0  0  0
    4.2946    1.9576    0.7099 C   0  0  0  0  0
    4.4271    3.3498    0.2837 C   0  0  0  0  0
    3.5506    3.6379   -0.9474 N   0  0  0  0  0
    4.0018    2.7944   -2.1375 C   0  0  0  0  0
    2.0849    3.3365   -0.6497 C   0  0  0  0  0
    3.6896    5.1071   -1.3082 C   0  0  0  0  0
    1.9610   -0.8913   -0.5342 C   0  0  0  0  0
    2.6244   -0.3559   -1.4293 O   0  0  0  0  0
    0.6416   -1.5789   -0.8708 C   0  0  0  0  0
   -0.3618   -0.6775   -1.5507 C   0  0  0  0  0
   -1.3112    0.0316   -0.8020 C   0  0  0  0  0
   -2.2782    0.8045   -1.4465 C   0  0  0  0  0
   -2.3098    0.8891   -2.8366 C   0  0  0  0  0
   -1.3545    0.2065   -3.5893 C   0  0  0  0  0
   -0.3825   -0.5662   -2.9499 C   0  0  0  0  0
   -3.4472    1.6560   -0.5141 Cl  0  0  0  0  0
    0.5941   -1.1482    1.8132 H   0  0  0  0  0
    2.0227   -1.0126    2.8428 H   0  0  0  0  0
    1.7359   -2.5218    1.9222 H   0  0  0  0  0
    4.4166   -1.1907    0.2749 H   0  0  0  0  0
    4.1198   -1.0366    2.0066 H   0  0  0  0  0
    5.4613    3.5839    0.0066 H   0  0  0  0  0
    4.1095    4.0361    1.0765 H   0  0  0  0  0
    5.0463    3.0366   -2.3548 H   0  0  0  0  0
    3.3679    3.0432   -2.9942 H   0  0  0  0  0
    3.9006    1.7367   -1.8960 H   0  0  0  0  0
    1.7896    3.9073    0.2354 H   0  0  0  0  0
    1.9583    2.2649   -0.4777 H   0  0  0  0  0
    1.4879    3.6413   -1.5145 H   0  0  0  0  0
    3.3610    5.7078   -0.4550 H   0  0  0  0  0
    3.0628    5.3126   -2.1814 H   0  0  0  0  0
    4.7395    5.3114   -1.5382 H   0  0  0  0  0
    0.1712   -2.0569   -0.0100 H   0  0  0  0  0
    0.8907   -2.4133   -1.5408 H   0  0  0  0  0
   -1.3215   -0.0407    0.2839 H   0  0  0  0  0
   -3.0780    1.4710   -3.3391 H   0  0  0  0  0
   -1.3792    0.2603   -4.6754 H   0  0  0  0  0
    0.3470   -1.1035   -3.5547 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
M  CHG  1   7   1
M  END

>  <Chemical Name>
CHEMBL97235

>  <PubChem CID>
15025132

>  <Formula>
C16H22ClN2O+

>  <Molecular Weight>
293.815000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN(CC#CC[N+](C)(C)C)C(=O)CC1=CC(=CC=C1)Cl

>  <Isomeric SMILES>
CN(CC#CC[N+](C)(C)C)C(=O)CC1=CC(=CC=C1)Cl

>  <InChI Std. ID>
InChI=1S/C16H22ClN2O/c1-18(10-5-6-11-19(2,3)4)16(20)13-14-8-7-9-15(17)12-14/h7-9,12H,10-11,13H2,1-4H3/q+1

>  <InChI Key>
ALTTZZRKRGCTDT-UHFFFAOYSA-N

