
 CHEMBL177866

 46 49  0  0  0  0  0  0  0  0999 V2000
    2.8661   -1.0112   -2.0209 C   0  0  0  0  0
    3.0335   -0.6013   -0.5652 C   0  0  0  0  0
    3.5786    0.7973   -0.4249 C   0  0  0  0  0
    4.9451    1.0851   -0.3715 C   0  0  0  0  0
    5.4243    2.3509   -0.2534 N   0  0  0  0  0
    4.5598    3.3743   -0.1847 C   0  0  0  0  0
    5.0429    4.6692   -0.0571 C   0  0  0  0  0
    4.1892    5.7779    0.0266 C   0  0  0  0  0
    2.8063    5.5973   -0.0146 C   0  0  0  0  0
    2.3027    4.2960   -0.1527 C   0  0  0  0  0
    3.1686    3.1890   -0.2358 C   0  0  0  0  0
    2.6908    1.8789   -0.3644 C   0  0  0  0  0
    1.8276    6.7255    0.0902 C   0  0  0  0  0
    0.6256    6.4718    0.0146 O   0  0  0  0  0
    2.3213    8.1516    0.2561 C   0  0  0  0  0
    2.5701    8.7843   -1.1107 C   0  0  0  0  0
    2.6834   10.2795   -1.0003 C   0  0  0  0  0
    3.1668   11.0277   -2.0825 C   0  0  0  0  0
    3.2764   12.4162   -1.9882 C   0  0  0  0  0
    2.9067   13.0679   -0.8130 C   0  0  0  0  0
    2.4148   12.3322    0.2645 C   0  0  0  0  0
    2.2850   10.9474    0.1640 C   0  0  0  0  0
    1.7838   10.3057    1.2665 O   0  0  0  0  0
    1.2802    8.9929    0.9884 C   0  0  0  0  0
    5.9898    0.0079   -0.4288 C   0  0  0  0  0
    2.4709   -2.0302   -2.0823 H   0  0  0  0  0
    3.8197   -0.9858   -2.5579 H   0  0  0  0  0
    2.1701   -0.3461   -2.5430 H   0  0  0  0  0
    3.6792   -1.3187   -0.0468 H   0  0  0  0  0
    2.0627   -0.6663   -0.0573 H   0  0  0  0  0
    6.1204    4.8188   -0.0175 H   0  0  0  0  0
    4.6466    6.7571    0.1253 H   0  0  0  0  0
    1.2253    4.1372   -0.1901 H   0  0  0  0  0
    1.6188    1.6970   -0.4124 H   0  0  0  0  0
    3.2344    8.1772    0.8612 H   0  0  0  0  0
    1.7504    8.5476   -1.8015 H   0  0  0  0  0
    3.4896    8.3738   -1.5452 H   0  0  0  0  0
    3.4608   10.5328   -3.0053 H   0  0  0  0  0
    3.6511   12.9903   -2.8317 H   0  0  0  0  0
    2.9954   14.1483   -0.7366 H   0  0  0  0  0
    2.1199   12.8384    1.1798 H   0  0  0  0  0
    1.0343    8.5336    1.9529 H   0  0  0  0  0
    0.3384    9.0803    0.4301 H   0  0  0  0  0
    5.8936   -0.6640    0.4294 H   0  0  0  0  0
    6.9954    0.4413   -0.3999 H   0  0  0  0  0
    5.9032   -0.5657   -1.3559 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
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 12 34  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
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 17 18  2  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
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 21 22  2  0  0  0
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 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL177866

>  <PubChem CID>
11461691

>  <Formula>
C22H21NO2

>  <Molecular Weight>
331.415000

>  <IUPAC Name>
3,4-dihydro-2H-chromen-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=C(N=C2C=CC(=CC2=C1)C(=O)C3CC4=CC=CC=C4OC3)C

>  <Isomeric SMILES>
CCC1=C(N=C2C=CC(=CC2=C1)C(=O)C3CC4=CC=CC=C4OC3)C

>  <InChI Std. ID>
InChI=1S/C22H21NO2/c1-3-15-10-18-12-17(8-9-20(18)23-14(15)2)22(24)19-11-16-6-4-5-7-21(16)25-13-19/h4-10,12,19H,3,11,13H2,1-2H3

>  <InChI Key>
DDFLNOQHBHICMN-UHFFFAOYSA-N

