
 CHEMBL561028

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.4969    5.5512    1.6390 C   0  0  0  0  0
    2.9141    5.3823    1.1565 C   0  0  0  0  0
    3.6763    6.3442    1.0832 O   0  0  0  0  0
    3.3844    4.0234    0.7524 C   0  0  0  0  0
    2.5478    2.9056    0.7936 C   0  0  0  0  0
    3.0272    1.6672    0.3723 C   0  0  0  0  0
    4.3390    1.5422   -0.0957 C   0  0  0  0  0
    5.2145    2.6420   -0.1367 C   0  0  0  0  0
    4.7083    3.8804    0.3033 C   0  0  0  0  0
    6.6088    2.5055   -0.6368 C   0  0  0  0  0
    7.1911    3.5457   -1.4025 C   0  0  0  0  0
    8.4890    3.3919   -1.8627 C   0  0  0  0  0
    9.2813    2.0529   -1.5204 C   0  0  0  0  0
    8.6772    1.0643   -0.7737 C   0  0  0  0  0
    7.3639    1.3142   -0.3404 C   0  0  0  0  0
   10.9307    1.8013   -2.1235 C   0  0  0  0  0
   10.7571    3.1665   -2.0786 C   0  0  0  0  0
    9.8024    2.5924   -3.7545 C   0  0  0  0  0
   10.8506    2.0028   -4.6154 C   0  0  0  0  0
   11.5622    2.7504   -3.5795 C   0  0  0  0  0
   10.8490    4.5579   -3.6501 C   0  0  0  0  0
    9.2352    4.7321   -2.7339 C   0  0  0  0  0
   13.0067    2.6843   -4.0251 C   0  0  0  0  0
   12.9104    2.6610   -5.4976 N   0  0  0  0  0
   11.4831    2.5561   -5.8641 C   0  0  0  0  0
   13.5642    3.7943   -6.1343 C   0  0  0  0  0
    1.3345    4.9676    2.5489 H   0  0  0  0  0
    0.7914    5.2602    0.8562 H   0  0  0  0  0
    1.3208    6.6056    1.8760 H   0  0  0  0  0
    1.5217    2.9696    1.1415 H   0  0  0  0  0
    2.3781    0.7941    0.3961 H   0  0  0  0  0
    4.6672    0.5645   -0.4460 H   0  0  0  0  0
    5.3551    4.7569    0.3031 H   0  0  0  0  0
    6.6402    4.4506   -1.6388 H   0  0  0  0  0
    9.1865    0.1418   -0.5222 H   0  0  0  0  0
    6.9009    0.5427    0.2760 H   0  0  0  0  0
   11.6545    1.5460   -1.3446 H   0  0  0  0  0
   11.7789    3.6499   -1.9628 H   0  0  0  0  0
   10.3874    3.6537   -1.1398 H   0  0  0  0  0
    9.0737    1.7649   -3.6270 H   0  0  0  0  0
    9.2136    3.3115   -4.3494 H   0  0  0  0  0
   10.9710    0.9171   -4.5206 H   0  0  0  0  0
   11.5711    5.2430   -3.1819 H   0  0  0  0  0
   10.6901    4.8805   -4.6838 H   0  0  0  0  0
    9.3969    5.5205   -1.9859 H   0  0  0  0  0
    8.4927    5.0855   -3.4617 H   0  0  0  0  0
   13.4752    1.7547   -3.6842 H   0  0  0  0  0
   13.5915    3.5239   -3.6347 H   0  0  0  0  0
   11.0372    3.5029   -6.1835 H   0  0  0  0  0
   11.3618    1.8597   -6.7006 H   0  0  0  0  0
   13.4856    3.7184   -7.2240 H   0  0  0  0  0
   14.6323    3.8021   -5.8930 H   0  0  0  0  0
   13.1337    4.7518   -5.8226 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 33  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561028

>  <PubChem CID>
44221713

>  <Formula>
C24H27NO

>  <Molecular Weight>
345.486000

>  <IUPAC Name>


>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)C4CCC5C4(CC3)CN(C5)C

>  <Isomeric SMILES>
CC(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)[C@H]4CC[C@H]5[C@]4(CC3)CN(C5)C

>  <InChI Std. ID>
InChI=1S/C24H27NO/c1-16(26)17-4-3-5-18(12-17)19-6-8-22-20(13-19)10-11-24-15-25(2)14-21(24)7-9-23(22)24/h3-6,8,12-13,21,23H,7,9-11,14-15H2,1-2H3/t21-,23-,24+/m1/s1

>  <InChI Key>
AAYGPIMYNPLWPB-JRFVFWCSSA-N

