
 CHEMBL171853

 44 46  0  0  0  0  0  0  0  0999 V2000
    5.2176    3.0554    1.2459 C   0  0  0  0  0
    4.9160    1.9100    0.4571 O   0  0  0  0  0
    4.5435    2.1376   -0.8484 C   0  0  0  0  0
    4.3336    3.4022   -1.4096 C   0  0  0  0  0
    3.9689    3.5250   -2.7518 C   0  0  0  0  0
    3.8101    2.3881   -3.5381 C   0  0  0  0  0
    4.0013    1.1216   -2.9831 C   0  0  0  0  0
    4.3600    0.9830   -1.6393 C   0  0  0  0  0
    4.5869   -0.2706   -1.0217 N   0  0  0  0  0
    4.3371   -1.5148   -1.5512 C   0  0  0  0  0
    3.7718   -1.7610   -2.6079 O   0  0  0  0  0
    4.8475   -2.6153   -0.6874 C   0  0  0  0  0
    4.5571   -3.8822   -1.0200 C   0  0  0  0  0
    5.1611   -5.0290   -0.3478 C   0  0  0  0  0
    4.7208   -5.4765    0.8970 C   0  0  0  0  0
    5.3192   -6.5963    1.4929 C   0  0  0  0  0
    6.3651   -7.2957    0.8617 C   0  0  0  0  0
    6.7910   -6.8231   -0.3916 C   0  0  0  0  0
    6.2009   -5.7052   -0.9878 C   0  0  0  0  0
    6.9911   -8.4876    1.4774 C   0  0  0  0  0
    8.3774   -8.7139    1.3853 C   0  0  0  0  0
    8.9707   -9.8519    1.9407 C   0  0  0  0  0
    8.1899  -10.7865    2.6123 C   0  0  0  0  0
    6.8178  -10.5840    2.7262 C   0  0  0  0  0
    6.2259   -9.4490    2.1615 C   0  0  0  0  0
    5.5449    2.7066    2.2300 H   0  0  0  0  0
    4.3291    3.6782    1.3930 H   0  0  0  0  0
    6.0390    3.6319    0.8076 H   0  0  0  0  0
    4.4429    4.3136   -0.8321 H   0  0  0  0  0
    3.8107    4.5093   -3.1861 H   0  0  0  0  0
    3.5373    2.4807   -4.5868 H   0  0  0  0  0
    3.8788    0.2605   -3.6323 H   0  0  0  0  0
    4.9328   -0.1989   -0.0721 H   0  0  0  0  0
    5.5108   -2.3732    0.1322 H   0  0  0  0  0
    3.9220   -4.1150   -1.8727 H   0  0  0  0  0
    3.9046   -4.9721    1.4085 H   0  0  0  0  0
    4.9571   -6.9159    2.4681 H   0  0  0  0  0
    7.5824   -7.3355   -0.9346 H   0  0  0  0  0
    6.5564   -5.3728   -1.9611 H   0  0  0  0  0
    9.0190   -7.9953    0.8794 H   0  0  0  0  0
   10.0428  -10.0042    1.8467 H   0  0  0  0  0
    8.6492  -11.6715    3.0444 H   0  0  0  0  0
    6.2028  -11.3126    3.2480 H   0  0  0  0  0
    5.1475   -9.3338    2.2472 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  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 32  1  0  0  0
  8  9  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 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 19  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
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL171853

>  <PubChem CID>
44385257

>  <Formula>
C22H19NO2

>  <Molecular Weight>
329.399000

>  <IUPAC Name>
(E)-N-(2-methoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=CC=CC=C1NC(=O)C=CC2=CC=C(C=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
COC1=CC=CC=C1NC(=O)/C=C/C2=CC=C(C=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H19NO2/c1-25-21-10-6-5-9-20(21)23-22(24)16-13-17-11-14-19(15-12-17)18-7-3-2-4-8-18/h2-16H,1H3,(H,23,24)/b16-13+

>  <InChI Key>
BXKSETGKBADRAP-DTQAZKPQSA-N

