
 CHEMBL3264208

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.9511   -0.4271   -1.6453 C   0  0  0  0  0
    2.1105   -1.7475   -2.3075 C   0  0  0  0  0
    3.1098   -2.7054   -2.2161 C   0  0  0  0  0
    2.7488   -3.7754   -3.1009 C   0  0  0  0  0
    3.3466   -5.0037   -3.4536 C   0  0  0  0  0
    2.7060   -5.8484   -4.3672 C   0  0  0  0  0
    1.4892   -5.4828   -4.9363 C   0  0  0  0  0
    0.8801   -4.2671   -4.6124 C   0  0  0  0  0
    1.5336   -3.4378   -3.6926 C   0  0  0  0  0
    1.1769   -2.2041   -3.2052 N   0  0  0  0  0
    4.3435   -2.6443   -1.3595 C   0  0  0  0  0
    4.1097   -3.1766    0.0596 C   0  0  0  0  0
    3.8002   -4.5948    0.0916 N   0  0  0  0  0
    4.7870   -5.5406   -0.0338 C   0  0  0  0  0
    5.9855   -5.2936   -0.0562 O   0  0  0  0  0
    4.2455   -6.9113   -0.1898 C   0  0  0  0  0
    5.0509   -7.9025   -0.5970 C   0  0  0  0  0
    4.5478   -9.2638   -0.7605 C   0  0  0  0  0
    3.8054   -9.6210   -1.8891 C   0  0  0  0  0
    3.2885  -10.9172   -2.0353 C   0  0  0  0  0
    3.5581  -11.8841   -1.0522 C   0  0  0  0  0
    4.2884  -11.5145    0.0868 C   0  0  0  0  0
    4.7829  -10.2151    0.2302 C   0  0  0  0  0
    3.0669  -13.1528   -1.2139 O   0  0  0  0  0
    3.8912  -14.2028   -0.7177 C   0  0  0  0  0
    2.5935  -11.0848   -3.2059 O   0  0  0  0  0
    1.5982  -12.0991   -3.2320 C   0  0  0  0  0
    2.5411   -0.3701   -0.7256 H   0  0  0  0  0
    0.9043   -0.2457   -1.3806 H   0  0  0  0  0
    2.2818    0.3735   -2.3145 H   0  0  0  0  0
    4.3026   -5.2940   -3.0274 H   0  0  0  0  0
    3.1682   -6.7944   -4.6385 H   0  0  0  0  0
    1.0087   -6.1494   -5.6489 H   0  0  0  0  0
   -0.0637   -3.9811   -5.0647 H   0  0  0  0  0
    0.3415   -1.7060   -3.4786 H   0  0  0  0  0
    4.6820   -1.6029   -1.2952 H   0  0  0  0  0
    5.1552   -3.2003   -1.8435 H   0  0  0  0  0
    3.2736   -2.6571    0.5402 H   0  0  0  0  0
    5.0074   -3.0046    0.6642 H   0  0  0  0  0
    2.8412   -4.8565   -0.0998 H   0  0  0  0  0
    3.1994   -7.0805    0.0336 H   0  0  0  0  0
    6.1029   -7.7370   -0.8162 H   0  0  0  0  0
    3.6124   -8.8866   -2.6684 H   0  0  0  0  0
    4.4746  -12.2195    0.8908 H   0  0  0  0  0
    5.3451   -9.9520    1.1236 H   0  0  0  0  0
    3.5221  -15.1421   -1.1408 H   0  0  0  0  0
    3.8141  -14.2802    0.3711 H   0  0  0  0  0
    4.9335  -14.0800   -1.0317 H   0  0  0  0  0
    0.9310  -11.8832   -4.0725 H   0  0  0  0  0
    0.9869  -12.1004   -2.3233 H   0  0  0  0  0
    2.0479  -13.0781   -3.4214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
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 14 15  2  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
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 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3264208

>  <PubChem CID>
71499416

>  <Formula>
C22H24N2O3

>  <Molecular Weight>
364.445000

>  <IUPAC Name>
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]prop-2-enamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1)CCNC(=O)C=CC3=CC(=C(C=C3)OC)OC

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1)CCNC(=O)/C=C/C3=CC(=C(C=C3)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H24N2O3/c1-15-17(18-6-4-5-7-19(18)24-15)12-13-23-22(25)11-9-16-8-10-20(26-2)21(14-16)27-3/h4-11,14,24H,12-13H2,1-3H3,(H,23,25)/b11-9+

>  <InChI Key>
ATVNQFRYKUTVRU-PKNBQFBNSA-N

