
 CHEMBL3934780

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.2543    4.4878    3.1620 C   0  0  0  0  0
    2.3125    4.7926    2.2649 O   0  0  0  0  0
    3.1175    3.6484    1.9793 C   0  0  0  0  0
    4.3472    4.1065    1.2042 C   0  0  0  0  0
    5.1858    2.9859    0.9200 O   0  0  0  0  0
    6.4608    3.2674    0.5084 C   0  0  0  0  0
    7.2722    2.1538    0.2804 C   0  0  0  0  0
    8.6120    2.3085   -0.1022 C   0  0  0  0  0
    9.1626    3.5868   -0.2588 C   0  0  0  0  0
    8.3338    4.6970   -0.0477 C   0  0  0  0  0
    6.9946    4.5412    0.3227 C   0  0  0  0  0
   10.5549    3.8060   -0.6201 C   0  0  0  0  0
   11.2090    4.9407   -0.7776 N   0  0  0  0  0
   12.5022    4.6068   -1.1015 N   0  0  0  0  0
   12.5570    3.2889   -1.1232 C   0  0  0  0  0
   11.3491    2.7071   -0.8270 O   0  0  0  0  0
   13.6852    2.4139   -1.4008 C   0  0  0  0  0
   14.9417    2.9768   -1.6646 C   0  0  0  0  0
   16.0674    2.1774   -1.9182 C   0  0  0  0  0
   15.9301    0.7800   -1.9389 C   0  0  0  0  0
   17.1123   -0.1287   -2.1631 C   0  0  0  0  0
   18.3397    0.5865   -2.7308 C   0  0  0  0  0
   18.6131    1.9257   -2.0257 C   0  0  0  0  0
   17.3879    2.8514   -2.2148 C   0  0  0  0  0
   18.9368    1.7328   -0.5186 C   0  0  0  0  0
   19.4366    2.9523    0.0337 O   0  0  0  0  0
   19.7999    2.5801   -2.6415 N   0  0  0  0  0
   14.6761    0.2124   -1.6745 C   0  0  0  0  0
   13.5653    1.0184   -1.4095 C   0  0  0  0  0
    0.6632    5.3941    3.3140 H   0  0  0  0  0
    1.6566    4.1696    4.1285 H   0  0  0  0  0
    0.6082    3.7102    2.7453 H   0  0  0  0  0
    2.5417    2.9204    1.3956 H   0  0  0  0  0
    3.4327    3.1611    2.9101 H   0  0  0  0  0
    4.8628    4.8497    1.8262 H   0  0  0  0  0
    4.0392    4.5872    0.2658 H   0  0  0  0  0
    6.8632    1.1546    0.4096 H   0  0  0  0  0
    9.2167    1.4188   -0.2648 H   0  0  0  0  0
    8.7311    5.7061   -0.1645 H   0  0  0  0  0
    6.4071    5.4435    0.4647 H   0  0  0  0  0
   15.0516    4.0630   -1.6633 H   0  0  0  0  0
   17.3725   -0.5952   -1.2050 H   0  0  0  0  0
   16.8305   -0.9356   -2.8508 H   0  0  0  0  0
   19.2079   -0.0806   -2.6581 H   0  0  0  0  0
   18.1770    0.7655   -3.8032 H   0  0  0  0  0
   17.3375    3.1921   -3.2586 H   0  0  0  0  0
   17.4935    3.7493   -1.5918 H   0  0  0  0  0
   19.7133    0.9717   -0.3823 H   0  0  0  0  0
   18.0629    1.4335    0.0670 H   0  0  0  0  0
   19.9081    3.3817   -0.7105 H   0  0  0  0  0
   19.6190    2.7428   -3.6338 H   0  0  0  0  0
   20.5938    1.9375   -2.6107 H   0  0  0  0  0
   14.5565   -0.8700   -1.6664 H   0  0  0  0  0
   12.6088    0.5431   -1.2063 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 23 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
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 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3934780

>  <PubChem CID>
117974292

>  <Formula>
C22H25N3O4

>  <Molecular Weight>
395.459000

>  <IUPAC Name>
[2-amino-7-[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COCCOC1=CC=C(C=C1)C2=NN=C(O2)C3=CC4=C(CCC(C4)(CO)N)C=C3

>  <Isomeric SMILES>
COCCOC1=CC=C(C=C1)C2=NN=C(O2)C3=CC4=C(CCC(C4)(CO)N)C=C3

>  <InChI Std. ID>
InChI=1S/C22H25N3O4/c1-27-10-11-28-19-6-4-16(5-7-19)20-24-25-21(29-20)17-3-2-15-8-9-22(23,14-26)13-18(15)12-17/h2-7,12,26H,8-11,13-14,23H2,1H3

>  <InChI Key>
BNQFDYZDXGMLQB-UHFFFAOYSA-N

