
 CHEMBL143800

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.9773   -0.9026    0.3023 C   0  0  0  0  0
    2.3191   -0.3669    0.0704 N   0  0  0  0  0
    3.2437   -1.4003   -0.4011 C   0  0  0  0  0
    3.8188   -2.2805    0.7103 C   0  0  0  0  0
    4.3585   -1.4879    1.9361 C   0  0  0  0  0
    3.2418   -0.5287    2.3916 C   0  0  0  0  0
    2.8275    0.3852    1.2333 C   0  0  0  0  0
    3.9828    1.2785    0.8496 C   0  0  0  0  0
    3.9073    2.5883    0.5431 C   0  0  0  0  0
    2.6516    3.3334    0.4506 C   0  0  0  0  0
    1.9721    3.3851   -0.7702 C   0  0  0  0  0
    0.7656    4.0835   -0.8813 C   0  0  0  0  0
    0.2298    4.7315    0.2314 C   0  0  0  0  0
    0.8973    4.6585    1.4567 C   0  0  0  0  0
    2.1087    3.9708    1.5676 C   0  0  0  0  0
   -0.9412    5.4384    0.2493 O   0  0  0  0  0
   -1.4028    5.9120   -1.0106 C   0  0  0  0  0
    5.3450    0.6608    0.8151 C   0  0  0  0  0
    6.2804    1.2173    0.2351 O   0  0  0  0  0
    5.5966   -0.6322    1.5721 C   0  0  0  0  0
    4.7780   -2.5076    3.0210 C   0  0  0  0  0
    4.1858   -2.5534    4.2964 C   0  0  0  0  0
    4.5982   -3.4976    5.2394 C   0  0  0  0  0
    5.6004   -4.4106    4.9491 C   0  0  0  0  0
    6.2045   -4.3829    3.6983 C   0  0  0  0  0
    5.7985   -3.4429    2.7466 C   0  0  0  0  0
    4.0307   -3.5565    6.4787 O   0  0  0  0  0
    0.5708   -1.3250   -0.6233 H   0  0  0  0  0
    0.2883   -0.1062    0.6045 H   0  0  0  0  0
    0.9541   -1.6843    1.0682 H   0  0  0  0  0
    4.0660   -0.9200   -0.9451 H   0  0  0  0  0
    2.7577   -2.0346   -1.1543 H   0  0  0  0  0
    4.6054   -2.9058    0.2704 H   0  0  0  0  0
    3.0365   -2.9752    1.0466 H   0  0  0  0  0
    2.3658   -1.0869    2.7459 H   0  0  0  0  0
    3.5790    0.0826    3.2413 H   0  0  0  0  0
    2.0176    1.0196    1.6143 H   0  0  0  0  0
    4.7936    3.1601    0.2785 H   0  0  0  0  0
    2.3751    2.8732   -1.6421 H   0  0  0  0  0
    0.2648    4.0874   -1.8436 H   0  0  0  0  0
    0.4745    5.1508    2.3284 H   0  0  0  0  0
    2.6181    3.9373    2.5271 H   0  0  0  0  0
   -2.2499    6.5791   -0.8266 H   0  0  0  0  0
   -1.7596    5.0882   -1.6359 H   0  0  0  0  0
   -0.6276    6.4905   -1.5241 H   0  0  0  0  0
    6.1290   -0.3371    2.4873 H   0  0  0  0  0
    6.2958   -1.2235    0.9666 H   0  0  0  0  0
    3.4002   -1.8587    4.5731 H   0  0  0  0  0
    5.9091   -5.1378    5.6941 H   0  0  0  0  0
    6.9928   -5.0925    3.4608 H   0  0  0  0  0
    6.2983   -3.4536    1.7799 H   0  0  0  0  0
    3.3504   -2.8673    6.5457 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8 18  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL143800

>  <PubChem CID>
10713756

>  <Formula>
C23H25NO3

>  <Molecular Weight>
363.457000

>  <IUPAC Name>
(8E)-5-(3-hydroxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC2(CC1C(=CC3=CC=C(C=C3)OC)C(=O)C2)C4=CC(=CC=C4)O

>  <Isomeric SMILES>
CN1CCC2(CC1/C(=C\C3=CC=C(C=C3)OC)/C(=O)C2)C4=CC(=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C23H25NO3/c1-24-11-10-23(17-4-3-5-18(25)13-17)14-21(24)20(22(26)15-23)12-16-6-8-19(27-2)9-7-16/h3-9,12-13,21,25H,10-11,14-15H2,1-2H3/b20-12+

>  <InChI Key>
ABVYYLMONIBFMA-UDWIEESQSA-N

