
 CHEMBL181687

 61 63  0  0  0  0  0  0  0  0999 V2000
    7.1523    9.9923   -0.8464 C   0  0  0  0  0
    6.1019    8.9287   -1.1581 C   0  0  0  0  0
    5.5059    9.1496   -2.5467 C   0  0  0  0  0
    6.7104    7.5340   -1.0425 C   0  0  0  0  0
    7.0281    6.8523   -2.0125 O   0  0  0  0  0
    6.8850    7.1152    0.2599 N   0  0  0  0  0
    7.4432    5.8173    0.5810 C   0  0  0  0  0
    8.9656    5.8193    0.4962 C   0  0  0  0  0
    9.5487    4.4649    0.9069 C   0  0  0  0  0
   11.0484    4.4687    0.7846 C   0  0  0  0  0
   11.6906    4.1159   -0.3958 C   0  0  0  0  0
   11.1446    3.5696   -1.6639 C   0  0  0  0  0
   12.3363    3.8642   -2.5900 C   0  0  0  0  0
   13.5362    3.9025   -1.7714 O   0  0  0  0  0
   13.0698    4.2217   -0.5201 C   0  0  0  0  0
   13.8719    4.6419    0.5185 C   0  0  0  0  0
   13.2515    4.9913    1.7176 C   0  0  0  0  0
   11.8535    4.9148    1.8464 C   0  0  0  0  0
   12.1523    5.2081   -3.3187 C   0  0  0  0  0
   13.3453    5.5852   -4.2012 C   0  0  0  0  0
   13.1418    6.9272   -4.9166 C   0  0  0  0  0
   13.1124    8.1176   -3.9526 C   0  0  0  0  0
   12.9132    9.4281   -4.6712 C   0  0  0  0  0
   11.6211    9.9048   -4.9285 C   0  0  0  0  0
   11.4332   11.1214   -5.5849 C   0  0  0  0  0
   12.5366   11.8693   -5.9947 C   0  0  0  0  0
   13.8252   11.3981   -5.7529 C   0  0  0  0  0
   14.0153   10.1813   -5.0966 C   0  0  0  0  0
    7.5692    9.8597    0.1561 H   0  0  0  0  0
    6.7161   10.9947   -0.8991 H   0  0  0  0  0
    7.9844    9.9454   -1.5568 H   0  0  0  0  0
    5.2894    9.0029   -0.4254 H   0  0  0  0  0
    6.2774    9.1275   -3.3237 H   0  0  0  0  0
    4.9964   10.1166   -2.6003 H   0  0  0  0  0
    4.7752    8.3693   -2.7823 H   0  0  0  0  0
    6.6378    7.7383    1.0183 H   0  0  0  0  0
    7.0235    5.0736   -0.1054 H   0  0  0  0  0
    7.1144    5.5701    1.5957 H   0  0  0  0  0
    9.3673    6.6126    1.1405 H   0  0  0  0  0
    9.2794    6.0706   -0.5255 H   0  0  0  0  0
    9.1254    3.6622    0.2906 H   0  0  0  0  0
    9.2670    4.2299    1.9413 H   0  0  0  0  0
   10.2190    4.0460   -1.9960 H   0  0  0  0  0
   10.9907    2.4906   -1.5577 H   0  0  0  0  0
   12.4503    3.0625   -3.3298 H   0  0  0  0  0
   14.9464    4.7162    0.3974 H   0  0  0  0  0
   13.8513    5.3405    2.5544 H   0  0  0  0  0
   11.3968    5.2176    2.7870 H   0  0  0  0  0
   11.9996    5.9942   -2.5722 H   0  0  0  0  0
   11.2442    5.1655   -3.9324 H   0  0  0  0  0
   13.4911    4.8037   -4.9570 H   0  0  0  0  0
   14.2642    5.6279   -3.6058 H   0  0  0  0  0
   12.2161    6.8920   -5.5042 H   0  0  0  0  0
   13.9597    7.0637   -5.6353 H   0  0  0  0  0
   14.0439    8.1544   -3.3730 H   0  0  0  0  0
   12.3070    8.0098   -3.2167 H   0  0  0  0  0
   10.7517    9.3307   -4.6128 H   0  0  0  0  0
   10.4279   11.4858   -5.7751 H   0  0  0  0  0
   12.3908   12.8180   -6.5036 H   0  0  0  0  0
   14.6843   11.9791   -6.0754 H   0  0  0  0  0
   15.0260    9.8255   -4.9136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
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 15 16  2  0  0  0
 16 17  1  0  0  0
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 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181687

>  <PubChem CID>
44389839

>  <Formula>
C25H33NO2

>  <Molecular Weight>
379.544000

>  <IUPAC Name>
2-methyl-N-[3-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]propyl]propanamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)C(=O)NCCCC1=C2CC(OC2=CC=C1)CCCCC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)C(=O)NCCCC1=C2C[C@H](OC2=CC=C1)CCCCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H33NO2/c1-19(2)25(27)26-17-9-14-21-13-8-16-24-23(21)18-22(28-24)15-7-6-12-20-10-4-3-5-11-20/h3-5,8,10-11,13,16,19,22H,6-7,9,12,14-15,17-18H2,1-2H3,(H,26,27)/t22-/m1/s1

>  <InChI Key>
BDZIORYHQPNRQW-JOCHJYFZSA-N

