
 CHEMBL182019

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.4879    0.4327   -0.0748 C   0  0  0  0  0
    1.9567    0.3817    0.2207 C   0  0  0  0  0
    2.6831    1.5615    0.3639 C   0  0  0  0  0
    4.0473    1.4835    0.6306 C   0  0  0  0  0
    4.6480    0.2348    0.7411 C   0  0  0  0  0
    3.8510   -0.8869    0.5782 C   0  0  0  0  0
    2.5248   -0.8419    0.3256 N   0  0  0  0  0
    4.4113   -2.1988    0.5999 C   0  0  0  0  0
    4.8958   -3.2963    0.5371 C   0  0  0  0  0
    5.4807   -4.5884    0.3615 C   0  0  0  0  0
    6.7280   -4.7024   -0.2571 C   0  0  0  0  0
    7.2881   -5.9584   -0.5027 C   0  0  0  0  0
    6.5967   -7.1046   -0.1079 C   0  0  0  0  0
    5.3535   -6.9923    0.5236 C   0  0  0  0  0
    4.7942   -5.7355    0.7574 C   0  0  0  0  0
    8.5015   -5.9253   -1.1324 O   0  0  0  0  0
    9.0486   -7.1730   -1.5544 C   0  0  0  0  0
   10.3445   -6.9109   -2.3188 C   0  0  0  0  0
   11.4063   -6.2488   -1.4365 C   0  0  0  0  0
   12.7152   -6.0921   -2.1708 C   0  0  0  0  0
   12.9735   -4.9400   -2.9250 C   0  0  0  0  0
   14.1770   -4.8046   -3.6190 C   0  0  0  0  0
   15.1298   -5.8207   -3.5700 C   0  0  0  0  0
   14.8796   -6.9737   -2.8282 C   0  0  0  0  0
   13.6771   -7.1105   -2.1331 C   0  0  0  0  0
    0.0725   -0.5765   -0.1620 H   0  0  0  0  0
    0.3107    0.9561   -1.0195 H   0  0  0  0  0
   -0.0421    0.9515    0.7297 H   0  0  0  0  0
    2.1982    2.5274    0.2639 H   0  0  0  0  0
    4.6381    2.3883    0.7401 H   0  0  0  0  0
    5.7113    0.1437    0.9323 H   0  0  0  0  0
    7.2646   -3.8103   -0.5714 H   0  0  0  0  0
    6.9942   -8.0996   -0.2772 H   0  0  0  0  0
    4.8159   -7.8878    0.8254 H   0  0  0  0  0
    3.8199   -5.6581    1.2344 H   0  0  0  0  0
    8.3458   -7.6828   -2.2244 H   0  0  0  0  0
    9.2584   -7.8085   -0.6859 H   0  0  0  0  0
   10.1344   -6.2601   -3.1772 H   0  0  0  0  0
   10.7211   -7.8613   -2.7156 H   0  0  0  0  0
   11.5700   -6.8443   -0.5294 H   0  0  0  0  0
   11.0640   -5.2645   -1.0931 H   0  0  0  0  0
   12.2369   -4.1412   -2.9756 H   0  0  0  0  0
   14.3703   -3.9063   -4.1993 H   0  0  0  0  0
   16.0662   -5.7146   -4.1109 H   0  0  0  0  0
   15.6209   -7.7675   -2.7916 H   0  0  0  0  0
   13.4946   -8.0172   -1.5611 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  3  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  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
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL182019

>  <PubChem CID>
44392393

>  <Formula>
C23H21NO

>  <Molecular Weight>
327.427000

>  <IUPAC Name>
2-methyl-6-[2-[3-(3-phenylpropoxy)phenyl]ethynyl]pyridine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC(=N1)C#CC2=CC(=CC=C2)OCCCC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC=CC(=N1)C#CC2=CC(=CC=C2)OCCCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H21NO/c1-19-8-5-13-22(24-19)16-15-21-11-6-14-23(18-21)25-17-7-12-20-9-3-2-4-10-20/h2-6,8-11,13-14,18H,7,12,17H2,1H3

>  <InChI Key>
ANOFQBPMRAWWBD-UHFFFAOYSA-N

