
 CHEMBL357859

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.5931    1.1941   -0.8867 C   0  0  0  0  0
    1.3696    0.9564    0.4195 C   0  0  0  0  0
    2.8899    1.1704    0.2468 C   0  0  0  0  0
    3.1746    2.6260   -0.1775 C   0  0  0  0  0
    2.3590    3.6628    0.5650 C   0  0  0  0  0
    1.2644    3.3079    1.3856 C   0  0  0  0  0
    0.9071    1.8265    1.6223 C   0  0  0  0  0
    1.6777    1.3589    2.8939 C   0  0  0  0  0
    2.8614    0.4271    2.5998 C   0  0  0  0  0
    3.6803    0.8788    1.4746 N   0  0  0  0  0
    4.7945   -0.0424    1.1746 C   0  0  0  0  0
    5.8166   -0.2033    2.3151 C   0  0  0  0  0
    6.9434   -1.1208    1.9201 C   0  0  0  0  0
    8.2333   -0.7620    1.8969 C   0  0  0  0  0
   -0.6072    1.6186    1.8528 C   0  0  0  0  0
    0.5584    4.3397    2.0326 C   0  0  0  0  0
    0.9077    5.6736    1.8440 C   0  0  0  0  0
    1.9658    6.0236    1.0188 C   0  0  0  0  0
    2.6890    5.0178    0.3812 C   0  0  0  0  0
    0.1772    6.6196    2.5019 O   0  0  0  0  0
    1.0541    0.6405   -1.7118 H   0  0  0  0  0
    0.5488    2.2486   -1.1722 H   0  0  0  0  0
   -0.4367    0.8336   -0.7960 H   0  0  0  0  0
    1.1975   -0.1034    0.6587 H   0  0  0  0  0
    3.2255    0.5148   -0.5687 H   0  0  0  0  0
    2.9506    2.7319   -1.2473 H   0  0  0  0  0
    4.2439    2.8481   -0.0636 H   0  0  0  0  0
    2.0411    2.2189    3.4727 H   0  0  0  0  0
    1.0042    0.8164    3.5706 H   0  0  0  0  0
    3.4602    0.3848    3.5162 H   0  0  0  0  0
    2.4912   -0.5916    2.4251 H   0  0  0  0  0
    5.3406    0.3431    0.3025 H   0  0  0  0  0
    4.3990   -1.0273    0.8911 H   0  0  0  0  0
    5.3427   -0.6395    3.2012 H   0  0  0  0  0
    6.2016    0.7822    2.6051 H   0  0  0  0  0
    6.6758   -2.1422    1.6569 H   0  0  0  0  0
    8.5508    0.2421    2.1617 H   0  0  0  0  0
    9.0029   -1.4733    1.6142 H   0  0  0  0  0
   -0.9367    2.0302    2.8134 H   0  0  0  0  0
   -0.8564    0.5511    1.8676 H   0  0  0  0  0
   -1.2082    2.0945    1.0701 H   0  0  0  0  0
   -0.2661    4.1232    2.7049 H   0  0  0  0  0
    2.2446    7.0601    0.8639 H   0  0  0  0  0
    3.5222    5.2909   -0.2630 H   0  0  0  0  0
    0.5495    7.4922    2.2951 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  3  1  0  0  0
  2  7  1  0  0  0
  2 24  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 19  1  0  0  0
  5  6  2  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL357859

>  <PubChem CID>
10084581

>  <Formula>
C18H25NO

>  <Molecular Weight>
271.404000

>  <IUPAC Name>


>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1C2CC3=C(C1(CCN2CCC=C)C)C=C(C=C3)O

>  <Isomeric SMILES>
C[C@H]1C2CC3=C([C@]1(CCN2CCC=C)C)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C18H25NO/c1-4-5-9-19-10-8-18(3)13(2)17(19)11-14-6-7-15(20)12-16(14)18/h4,6-7,12-13,17,20H,1,5,8-11H2,2-3H3/t13-,17?,18-/m0/s1

>  <InChI Key>
CJSCRZQGMXCHFS-VCMPKCBFSA-N

