
 CHEMBL389357

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.0182    2.5614   -2.5250 C   0  0  0  0  0
    3.8714    2.9102   -1.3802 N   0  0  0  0  0
    3.2999    2.3638   -0.1348 C   0  0  0  0  0
    4.0803    1.3823    0.7652 C   0  0  0  0  0
    4.9155    2.0271    1.8865 C   0  0  0  0  0
    6.3942    2.1765    1.5913 C   0  0  0  0  0
    6.9610    3.3685    1.0797 C   0  0  0  0  0
    6.0970    4.5721    0.7524 C   0  0  0  0  0
    6.5122    5.4318   -0.4286 C   0  0  0  0  0
    6.9971    6.7210   -0.0934 C   0  0  0  0  0
    7.3907    7.6399   -1.0661 C   0  0  0  0  0
    7.3063    7.2913   -2.3998 C   0  0  0  0  0
    6.8361    6.0262   -2.7523 C   0  0  0  0  0
    6.4229    5.0653   -1.7900 C   0  0  0  0  0
    6.0297    3.7257   -2.4069 C   0  0  0  0  0
    5.2717    2.6005   -1.6762 C   0  0  0  0  0
    8.3550    3.4290    0.8971 C   0  0  0  0  0
    9.1615    2.3146    1.1325 C   0  0  0  0  0
    8.5910    1.1181    1.5451 C   0  0  0  0  0
    7.2228    1.0564    1.8057 C   0  0  0  0  0
    9.4453    0.0634    1.7199 O   0  0  0  0  0
    8.9504   -1.1590    1.1762 C   0  0  0  0  0
    2.9712    1.4760   -2.6715 H   0  0  0  0  0
    3.3841    3.0125   -3.4547 H   0  0  0  0  0
    2.0002    2.9342   -2.3787 H   0  0  0  0  0
    2.3482    1.8649   -0.3632 H   0  0  0  0  0
    2.9978    3.2260    0.4722 H   0  0  0  0  0
    4.6564    0.6626    0.1722 H   0  0  0  0  0
    3.3138    0.7799    1.2725 H   0  0  0  0  0
    4.8343    1.3817    2.7730 H   0  0  0  0  0
    4.4815    2.9765    2.2191 H   0  0  0  0  0
    6.0614    5.1800    1.6673 H   0  0  0  0  0
    5.0588    4.2976    0.5733 H   0  0  0  0  0
    7.0733    7.0217    0.9499 H   0  0  0  0  0
    7.7586    8.6193   -0.7730 H   0  0  0  0  0
    7.6103    7.9943   -3.1716 H   0  0  0  0  0
    6.7979    5.7776   -3.8115 H   0  0  0  0  0
    6.9764    3.2784   -2.7442 H   0  0  0  0  0
    5.4666    3.9439   -3.3258 H   0  0  0  0  0
    5.3227    1.6939   -2.2959 H   0  0  0  0  0
    5.8417    2.3371   -0.8026 H   0  0  0  0  0
    8.8269    4.3434    0.5434 H   0  0  0  0  0
   10.2324    2.3769    0.9651 H   0  0  0  0  0
    6.7856    0.1401    2.1903 H   0  0  0  0  0
    9.7922   -1.8525    1.0948 H   0  0  0  0  0
    8.5360   -1.0164    0.1718 H   0  0  0  0  0
    8.2085   -1.6111    1.8419 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL389357

>  <PubChem CID>
17755999

>  <Formula>
C20H25NO

>  <Molecular Weight>
295.426000

>  <IUPAC Name>


>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCCC2=C(CC3=CC=CC=C3CC1)C=CC(=C2)OC

>  <Isomeric SMILES>
CN1CCCC2=C(CC3=CC=CC=C3CC1)C=CC(=C2)OC

>  <InChI Std. ID>
InChI=1S/C20H25NO/c1-21-12-5-8-18-15-20(22-2)10-9-19(18)14-17-7-4-3-6-16(17)11-13-21/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3

>  <InChI Key>
CNKNJMJEVKMFAR-UHFFFAOYSA-N

