
 CHEMBL213102

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0990    0.1785   -0.2854 C   0  0  0  0  0
    1.5338    0.3315    0.1222 C   0  0  0  0  0
    2.0016    1.5624    0.5775 C   0  0  0  0  0
    3.3395    1.6808    0.9429 C   0  0  0  0  0
    4.1711    0.5722    0.8403 C   0  0  0  0  0
    3.6240   -0.6124    0.3740 C   0  0  0  0  0
    2.3307   -0.7578    0.0124 N   0  0  0  0  0
    4.4301   -1.7838    0.2310 C   0  0  0  0  0
    5.1428   -2.7413    0.1128 C   0  0  0  0  0
    6.0521   -3.8838   -0.0361 C   0  0  0  0  0
    7.1658   -3.6879    0.8353 O   0  0  0  0  0
    8.0760   -4.7055    0.9026 C   0  0  0  0  0
    8.8668   -4.7096    2.0521 C   0  0  0  0  0
    9.8380   -5.6925    2.2374 C   0  0  0  0  0
   10.0366   -6.6718    1.2626 C   0  0  0  0  0
    9.2655   -6.6646    0.0997 C   0  0  0  0  0
    8.2853   -5.6791   -0.0748 C   0  0  0  0  0
    9.3698   -7.5519   -0.9376 O   0  0  0  0  0
   10.3556   -8.5698   -0.8163 C   0  0  0  0  0
   -0.1253   -0.8623   -0.5402 H   0  0  0  0  0
   -0.1110    0.7993   -1.1618 H   0  0  0  0  0
   -0.5623    0.4773    0.5340 H   0  0  0  0  0
    1.3369    2.4175    0.6481 H   0  0  0  0  0
    3.7302    2.6286    1.3015 H   0  0  0  0  0
    5.2180    0.6336    1.1150 H   0  0  0  0  0
    6.3866   -3.9312   -1.0780 H   0  0  0  0  0
    5.5287   -4.8106    0.2264 H   0  0  0  0  0
    8.7179   -3.9463    2.8120 H   0  0  0  0  0
   10.4410   -5.6933    3.1417 H   0  0  0  0  0
   10.8022   -7.4195    1.4393 H   0  0  0  0  0
    7.7152   -5.6916   -0.9977 H   0  0  0  0  0
   10.3204   -9.1790   -1.7246 H   0  0  0  0  0
   10.1405   -9.2257    0.0337 H   0  0  0  0  0
   11.3607   -8.1416   -0.7422 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  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  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL213102

>  <PubChem CID>
11414108

>  <Formula>
C16H15NO2

>  <Molecular Weight>
253.301000

>  <IUPAC Name>
2-[3-(3-methoxyphenoxy)prop-1-ynyl]-6-methylpyridine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=N1)C#CCOC2=CC=CC(=C2)OC

>  <Isomeric SMILES>
CC1=CC=CC(=N1)C#CCOC2=CC=CC(=C2)OC

>  <InChI Std. ID>
InChI=1S/C16H15NO2/c1-13-6-3-7-14(17-13)8-5-11-19-16-10-4-9-15(12-16)18-2/h3-4,6-7,9-10,12H,11H2,1-2H3

>  <InChI Key>
AWOSYYCAGCWGCT-UHFFFAOYSA-N

