
 CHEMBL389559

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.7538   -0.1140    1.7748 C   0  0  0  0  0
    2.1363   -0.4324    1.3364 N   0  0  0  0  0
    2.7960    0.8574    1.0206 C   0  0  0  0  0
    4.2688    0.9768    1.4594 C   0  0  0  0  0
    4.8349    2.3115    0.9374 C   0  0  0  0  0
    6.3332    2.5056    0.7501 C   0  0  0  0  0
    6.8600    3.7285    1.2215 C   0  0  0  0  0
    8.1854    4.1024    0.9916 C   0  0  0  0  0
    9.0325    3.2493    0.3014 C   0  0  0  0  0
    8.5407    2.0434   -0.1876 C   0  0  0  0  0
    7.1870    1.6721   -0.0160 C   0  0  0  0  0
    6.7452    0.4076   -0.7432 C   0  0  0  0  0
    5.5325    0.5758   -1.6479 C   0  0  0  0  0
    4.4534   -0.3440   -1.6877 C   0  0  0  0  0
    4.4598   -1.6242   -0.8796 C   0  0  0  0  0
    3.1506   -2.2073   -0.3337 C   0  0  0  0  0
    1.9945   -1.3180    0.1545 C   0  0  0  0  0
    3.3584   -0.0471   -2.5217 C   0  0  0  0  0
    3.2902    1.1674   -3.2012 C   0  0  0  0  0
    4.3593    2.0405   -3.2134 C   0  0  0  0  0
    5.4912    1.7263   -2.4703 C   0  0  0  0  0
    2.1507    1.5446   -3.8483 O   0  0  0  0  0
    0.7602    0.5151    2.6705 H   0  0  0  0  0
    0.2034   -1.0234    2.0387 H   0  0  0  0  0
    0.1924    0.4078    0.9877 H   0  0  0  0  0
    2.2816    1.6754    1.5470 H   0  0  0  0  0
    2.6711    1.1027   -0.0387 H   0  0  0  0  0
    4.8482    0.1256    1.1283 H   0  0  0  0  0
    4.3317    0.9582    2.5543 H   0  0  0  0  0
    4.4696    3.0760    1.6380 H   0  0  0  0  0
    4.3683    2.5794   -0.0177 H   0  0  0  0  0
    6.2169    4.4341    1.7457 H   0  0  0  0  0
    8.5465    5.0657    1.3401 H   0  0  0  0  0
   10.0657    3.5323    0.1188 H   0  0  0  0  0
    9.2172    1.4030   -0.7528 H   0  0  0  0  0
    6.6308   -0.3575    0.0242 H   0  0  0  0  0
    7.5544    0.0377   -1.3883 H   0  0  0  0  0
    5.1213   -1.5528   -0.0173 H   0  0  0  0  0
    4.9264   -2.3891   -1.5161 H   0  0  0  0  0
    3.4117   -2.9038    0.4760 H   0  0  0  0  0
    2.7337   -2.8483   -1.1238 H   0  0  0  0  0
    1.5499   -0.7663   -0.6802 H   0  0  0  0  0
    1.2249   -2.0622    0.4135 H   0  0  0  0  0
    2.5379   -0.7524   -2.6180 H   0  0  0  0  0
    4.3074    2.9711   -3.7724 H   0  0  0  0  0
    6.3240    2.4297   -2.4747 H   0  0  0  0  0
    1.4074    1.0727   -3.4395 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 17  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 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 18  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 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL389559

>  <PubChem CID>
17755868

>  <Formula>
C20H25NO

>  <Molecular Weight>
295.426000

>  <IUPAC Name>


>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCCC2=CC=CC=C2CC3=C(CCC1)C=C(C=C3)O

>  <Isomeric SMILES>
CN1CCCC2=CC=CC=C2CC3=C(CCC1)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C20H25NO/c1-21-12-4-8-16-6-2-3-7-17(16)14-19-10-11-20(22)15-18(19)9-5-13-21/h2-3,6-7,10-11,15,22H,4-5,8-9,12-14H2,1H3

>  <InChI Key>
BHUNVFVEHNURLZ-UHFFFAOYSA-N

