
 CHEMBL396991

 42 44  0  0  0  0  0  0  0  0999 V2000
    7.5049    2.8764    5.3259 C   0  0  0  0  0
    6.7017    2.0726    4.3399 C   0  0  0  0  0
    5.4935    1.9047    4.4631 O   0  0  0  0  0
    7.4562    1.5275    3.3293 N   0  0  0  0  0
    6.8818    0.7150    2.2707 C   0  0  0  0  0
    6.9784    1.3657    0.8610 C   0  0  0  0  0
    6.4326    0.3578   -0.1732 C   0  0  0  0  0
    6.0392    2.5991    0.8539 C   0  0  0  0  0
    8.4140    1.7534    0.4690 C   0  0  0  0  0
    8.7794    2.9153   -0.2120 C   0  0  0  0  0
   10.1252    2.9053   -0.3894 N   0  0  0  0  0
   10.9731    3.8723   -1.0674 C   0  0  0  0  0
   12.4157    3.8292   -0.5245 C   0  0  0  0  0
   13.0018    2.3991   -0.4659 C   0  0  0  0  0
   12.0262    1.4519    0.1727 C   0  0  0  0  0
   12.3613    0.2215    0.7364 C   0  0  0  0  0
   11.3679   -0.6110    1.2561 C   0  0  0  0  0
   10.0106   -0.2383    1.2268 C   0  0  0  0  0
    9.6391    1.0042    0.6711 C   0  0  0  0  0
   10.6672    1.7758    0.1553 C   0  0  0  0  0
    6.8566    3.6162    5.8034 H   0  0  0  0  0
    8.3176    3.4079    4.8235 H   0  0  0  0  0
    7.9178    2.2074    6.0854 H   0  0  0  0  0
    8.4486    1.7265    3.2799 H   0  0  0  0  0
    5.8341    0.4934    2.5080 H   0  0  0  0  0
    7.4004   -0.2456    2.3046 H   0  0  0  0  0
    7.0322   -0.5594   -0.1935 H   0  0  0  0  0
    6.4465    0.7801   -1.1851 H   0  0  0  0  0
    5.3986    0.0753    0.0554 H   0  0  0  0  0
    6.4138    3.3949    1.5086 H   0  0  0  0  0
    5.0324    2.3334    1.1964 H   0  0  0  0  0
    5.9343    3.0223   -0.1518 H   0  0  0  0  0
    8.1799    3.7355   -0.5847 H   0  0  0  0  0
   10.9510    3.6171   -2.1329 H   0  0  0  0  0
   10.5360    4.8659   -0.9272 H   0  0  0  0  0
   13.0624    4.4704   -1.1338 H   0  0  0  0  0
   12.4167    4.2482    0.4910 H   0  0  0  0  0
   13.2235    2.0472   -1.4801 H   0  0  0  0  0
   13.9394    2.4175    0.1009 H   0  0  0  0  0
   13.3996   -0.1002    0.7661 H   0  0  0  0  0
   11.6456   -1.5712    1.6856 H   0  0  0  0  0
    9.2739   -0.9272    1.6230 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  9  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
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 12 35  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
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 18 42  1  0  0  0
 19 20  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL396991

>  <PubChem CID>
16743127

>  <Formula>
C17H22N2O

>  <Molecular Weight>
270.376000

>  <IUPAC Name>


>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(=O)NCC(C)(C)C1=CN2CCCC3=CC=CC1=C32

>  <Isomeric SMILES>
CC(=O)NCC(C)(C)C1=CN2CCCC3=CC=CC1=C32

>  <InChI Std. ID>
InChI=1S/C17H22N2O/c1-12(20)18-11-17(2,3)15-10-19-9-5-7-13-6-4-8-14(15)16(13)19/h4,6,8,10H,5,7,9,11H2,1-3H3,(H,18,20)

>  <InChI Key>
KXGSDNCPIZBEDE-UHFFFAOYSA-N

