
 CHEMBL1209470

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.4987    5.2298    2.6857 C   0  0  0  0  0
    4.1051    4.0973    3.4528 O   0  0  0  0  0
    4.2581    2.8725    2.8604 C   0  0  0  0  0
    3.6076    1.8247    3.5122 C   0  0  0  0  0
    3.6828    0.5279    3.0098 C   0  0  0  0  0
    4.4307    0.2709    1.8598 C   0  0  0  0  0
    5.1133    1.3060    1.2075 C   0  0  0  0  0
    5.0094    2.6084    1.7103 C   0  0  0  0  0
    5.8834    0.9560    0.0722 N   0  0  0  0  0
    6.7058    1.7902   -0.6636 C   0  0  0  0  0
    6.9199    2.9796   -0.4559 O   0  0  0  0  0
    7.4367    1.1552   -1.7977 C   0  0  0  0  0
    6.9161    0.0778   -2.5188 C   0  0  0  0  0
    7.6471   -0.4460   -3.5813 C   0  0  0  0  0
    8.8795    0.0835   -3.9492 C   0  0  0  0  0
    9.3989    1.1698   -3.2428 C   0  0  0  0  0
    8.6767    1.7036   -2.1688 C   0  0  0  0  0
   10.6577    1.7396   -3.6186 C   0  0  0  0  0
   11.6796    2.1955   -3.9263 N   0  0  0  0  0
    7.1464   -1.4779   -4.2717 F   0  0  0  0  0
    4.2679    6.1249    3.2714 H   0  0  0  0  0
    3.9301    5.2853    1.7513 H   0  0  0  0  0
    5.5768    5.2317    2.4957 H   0  0  0  0  0
    3.0336    2.0254    4.4136 H   0  0  0  0  0
    3.1637   -0.2801    3.5183 H   0  0  0  0  0
    4.4783   -0.7508    1.4925 H   0  0  0  0  0
    5.5246    3.4201    1.2153 H   0  0  0  0  0
    5.8852   -0.0291   -0.1549 H   0  0  0  0  0
    5.9421   -0.3483   -2.3040 H   0  0  0  0  0
    9.4150   -0.3504   -4.7901 H   0  0  0  0  0
    9.0752    2.5561   -1.6169 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 20  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  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1209470

>  <PubChem CID>
49862484

>  <Formula>
C15H11FN2O2

>  <Molecular Weight>
270.263000

>  <IUPAC Name>
3-cyano-5-fluoro-N-(3-methoxyphenyl)benzamide

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)NC(=O)C2=CC(=CC(=C2)C#N)F

>  <Isomeric SMILES>
COC1=CC=CC(=C1)NC(=O)C2=CC(=CC(=C2)C#N)F

>  <InChI Std. ID>
InChI=1S/C15H11FN2O2/c1-20-14-4-2-3-13(8-14)18-15(19)11-5-10(9-17)6-12(16)7-11/h2-8H,1H3,(H,18,19)

>  <InChI Key>
AFCWWRNEGCOGCG-UHFFFAOYSA-N

