
 CHEMBL1078449

 60 63  0  0  0  0  0  0  0  0999 V2000
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    7.2136    3.1221    1.7761 N   0  0  0  0  0
    6.7973    1.7179    1.9038 C   0  0  0  0  0
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    0.1266    0.7596    1.0462 H   0  0  0  0  0
    1.5189    1.3137    3.7051 H   0  0  0  0  0
   -0.0437    2.0407    3.2300 H   0  0  0  0  0
    3.5971    3.1236    0.7306 H   0  0  0  0  0
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    2.0214    3.7843    5.8341 H   0  0  0  0  0
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    5.2907    6.2575    5.6078 H   0  0  0  0  0
    6.0585    4.7026    6.0843 H   0  0  0  0  0
    4.0627    6.2492    7.8040 H   0  0  0  0  0
    5.8325    6.2883    8.0087 H   0  0  0  0  0
    4.9222    4.7811    8.2577 H   0  0  0  0  0
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    8.6909   -6.3273   -2.3580 H   0  0  0  0  0
   10.0422   -4.7041   -0.9923 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
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  2  3  1  0  0  0
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  2 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1078449

>  <PubChem CID>
46882831

>  <Formula>
C23H30N4O3

>  <Molecular Weight>
410.518000

>  <IUPAC Name>
N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=CC(=CC(=C1N)OCC)CN2CCC(CC2)NC3=NC4=CC=CC=C4O3

>  <Isomeric SMILES>
CCOC1=CC(=CC(=C1N)OCC)CN2CCC(CC2)NC3=NC4=CC=CC=C4O3

>  <InChI Std. ID>
InChI=1S/C23H30N4O3/c1-3-28-20-13-16(14-21(22(20)24)29-4-2)15-27-11-9-17(10-12-27)25-23-26-18-7-5-6-8-19(18)30-23/h5-8,13-14,17H,3-4,9-12,15,24H2,1-2H3,(H,25,26)

>  <InChI Key>
BKXYGWGAVWDKTL-UHFFFAOYSA-N

