
 CHEMBL3596586

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.8020    0.7738    0.8283 C   0  0  0  0  0
    1.5547    1.7602   -0.1693 O   0  0  0  0  0
    2.6190    2.5824   -0.4560 C   0  0  0  0  0
    2.3332    3.8998   -0.8424 C   0  0  0  0  0
    3.3792    4.7687   -1.1633 C   0  0  0  0  0
    4.7078    4.3252   -1.0964 C   0  0  0  0  0
    5.0012    3.0105   -0.7162 C   0  0  0  0  0
    3.9458    2.1441   -0.4190 C   0  0  0  0  0
    6.3534    2.6147   -0.6602 N   0  0  0  0  0
    6.8468    1.3806   -0.2681 C   0  0  0  0  0
    6.2007    0.4266    0.1539 O   0  0  0  0  0
    8.3299    1.2422   -0.4027 C   0  0  0  0  0
    8.9066   -0.0186   -0.2806 C   0  0  0  0  0
   10.2833   -0.1306   -0.4289 C   0  0  0  0  0
   11.0324    1.0144   -0.6773 C   0  0  0  0  0
   10.3717    2.2318   -0.7794 C   0  0  0  0  0
    9.0328    2.3804   -0.6615 N   0  0  0  0  0
    0.9739    4.3507   -0.8682 C   0  0  0  0  0
   -0.2078    4.5668   -0.8076 C   0  0  0  0  0
   -1.6295    4.6437   -0.6564 C   0  0  0  0  0
   -2.3948    3.5603   -1.1110 C   0  0  0  0  0
   -3.7782    3.5427   -0.9277 C   0  0  0  0  0
   -4.4080    4.6077   -0.2875 C   0  0  0  0  0
   -3.6545    5.6936    0.1634 C   0  0  0  0  0
   -2.2675    5.7144   -0.0199 C   0  0  0  0  0
   -1.3920    7.0813    0.5759 Cl  0  0  0  0  0
    0.8337    0.3960    1.1695 H   0  0  0  0  0
    2.3201    1.1969    1.6963 H   0  0  0  0  0
    2.3586   -0.0708    0.4107 H   0  0  0  0  0
    3.1686    5.7944   -1.4567 H   0  0  0  0  0
    5.5048    5.0224   -1.3429 H   0  0  0  0  0
    4.1429    1.1100   -0.1727 H   0  0  0  0  0
    7.0668    3.2905   -0.9248 H   0  0  0  0  0
    8.2944   -0.8940   -0.0856 H   0  0  0  0  0
   10.7642   -1.1019   -0.3503 H   0  0  0  0  0
   12.1100    0.9581   -0.7894 H   0  0  0  0  0
   10.9270    3.1474   -0.9655 H   0  0  0  0  0
   -1.9089    2.7149   -1.5954 H   0  0  0  0  0
   -4.3600    2.6923   -1.2755 H   0  0  0  0  0
   -5.4842    4.5905   -0.1345 H   0  0  0  0  0
   -4.1536    6.5180    0.6663 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 18 19  3  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596586

>  <PubChem CID>
101884456

>  <Formula>
C21H15ClN2O2

>  <Molecular Weight>
362.813000

>  <IUPAC Name>
N-[4-[2-(2-chlorophenyl)ethynyl]-3-methoxyphenyl]pyridine-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=CC(=C1)NC(=O)C2=CC=CC=N2)C#CC3=CC=CC=C3Cl

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)NC(=O)C2=CC=CC=N2)C#CC3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C21H15ClN2O2/c1-26-20-14-17(24-21(25)19-8-4-5-13-23-19)12-11-16(20)10-9-15-6-2-3-7-18(15)22/h2-8,11-14H,1H3,(H,24,25)

>  <InChI Key>
BUSQIFHZIPWBGS-UHFFFAOYSA-N

