
 CHEMBL3264203

 49 51  0  0  0  0  0  0  0  0999 V2000
    8.8318   -2.4271   -4.0527 C   0  0  0  0  0
    8.8578   -2.0006   -2.6167 C   0  0  0  0  0
    8.2248   -0.8216   -2.2044 C   0  0  0  0  0
    8.2877   -0.4103   -0.8666 C   0  0  0  0  0
    8.9958   -1.1793    0.0651 C   0  0  0  0  0
    9.6580   -2.3481   -0.3358 C   0  0  0  0  0
    9.5711   -2.7468   -1.6736 C   0  0  0  0  0
   10.1968   -3.8672   -2.0669 F   0  0  0  0  0
   10.4085   -3.1788    0.6603 C   0  0  0  0  0
    7.6736    0.8550   -0.4649 C   0  0  0  0  0
    8.3402    2.0047   -0.6397 C   0  0  0  0  0
    7.7362    3.3066   -0.2672 C   0  0  0  0  0
    6.6024    3.4187    0.1813 O   0  0  0  0  0
    8.6032    4.3549   -0.4501 N   0  0  0  0  0
    8.2822    5.7060   -0.0260 C   0  0  0  0  0
    8.4352    5.9441    1.4797 C   0  0  0  0  0
    9.7862    5.6710    1.9580 N   0  0  0  0  0
   10.8442    6.5586    1.9378 C   0  0  0  0  0
   11.9595    5.8724    2.3772 C   0  0  0  0  0
   11.5709    4.5487    2.7068 C   0  0  0  0  0
   12.2639    3.4238    3.1966 C   0  0  0  0  0
   11.5669    2.2359    3.4413 C   0  0  0  0  0
   10.1968    2.1623    3.2157 C   0  0  0  0  0
    9.4894    3.2663    2.7328 C   0  0  0  0  0
   10.1989    4.4513    2.4706 C   0  0  0  0  0
   10.7339    7.9785    1.5079 C   0  0  0  0  0
    8.6724   -3.5073   -4.1329 H   0  0  0  0  0
    9.7787   -2.1676   -4.5366 H   0  0  0  0  0
    8.0188   -1.9362   -4.5978 H   0  0  0  0  0
    7.6842   -0.2157   -2.9294 H   0  0  0  0  0
    9.0481   -0.8575    1.1035 H   0  0  0  0  0
   11.2053   -3.7542    0.1772 H   0  0  0  0  0
    9.7263   -3.8734    1.1597 H   0  0  0  0  0
   10.8842   -2.5432    1.4147 H   0  0  0  0  0
    6.6744    0.8178   -0.0400 H   0  0  0  0  0
    9.3377    2.0114   -1.0634 H   0  0  0  0  0
    9.5772    4.1540   -0.6432 H   0  0  0  0  0
    7.2505    5.9241   -0.3233 H   0  0  0  0  0
    8.9420    6.3721   -0.5916 H   0  0  0  0  0
    7.7385    5.3246    2.0529 H   0  0  0  0  0
    8.2002    6.9862    1.7213 H   0  0  0  0  0
   12.9563    6.2855    2.4659 H   0  0  0  0  0
   13.3316    3.4782    3.3869 H   0  0  0  0  0
   12.1004    1.3679    3.8196 H   0  0  0  0  0
    9.6638    1.2370    3.4205 H   0  0  0  0  0
    8.4185    3.1943    2.5685 H   0  0  0  0  0
   10.4258    8.0477    0.4607 H   0  0  0  0  0
   11.6975    8.4899    1.6067 H   0  0  0  0  0
   10.0095    8.5168    2.1269 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3264203

>  <PubChem CID>
71499414

>  <Formula>
C22H23FN2O

>  <Molecular Weight>
350.437000

>  <IUPAC Name>
(E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=CC(=C1F)C)C=CC(=O)NCCN2C(=CC3=CC=CC=C32)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1F)C)/C=C/C(=O)NCCN2C(=CC3=CC=CC=C32)C

>  <InChI Std. ID>
InChI=1S/C22H23FN2O/c1-15-12-18(13-16(2)22(15)23)8-9-21(26)24-10-11-25-17(3)14-19-6-4-5-7-20(19)25/h4-9,12-14H,10-11H2,1-3H3,(H,24,26)/b9-8+

>  <InChI Key>
ACJLELIGJGCTIM-CMDGGOBGSA-N

