
 CHEMBL200204

 61 65  0  0  0  0  0  0  0  0999 V2000
   -1.0162    0.8914   -0.8973 C   0  0  0  0  0
   -0.5553    1.4652    0.4318 C   0  0  0  0  0
   -0.4063    0.3640    1.4750 C   0  0  0  0  0
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   -0.0389   -0.1593   -1.4100 C   0  0  0  0  0
    1.0232   -2.3539   -1.0785 N   0  0  0  0  0
    1.0116   -3.6479   -0.3955 C   0  0  0  0  0
    1.4368   -4.7571   -1.3438 C   0  0  0  0  0
    2.6495   -4.4160   -2.2276 C   0  0  0  0  0
    3.0875   -2.9406   -2.3191 C   0  0  0  0  0
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    2.2351   -4.8225   -3.6661 C   0  0  0  0  0
    1.3925   -4.3135   -4.3863 O   0  0  0  0  0
    2.9700   -5.9226   -4.0283 N   0  0  0  0  0
    3.7918   -6.4199   -2.9890 C   0  0  0  0  0
    3.7906   -5.3676   -1.9840 N   0  0  0  0  0
    4.4705   -5.5551   -0.7919 C   0  0  0  0  0
    5.1556   -6.7509   -0.4980 C   0  0  0  0  0
    5.8643   -6.9437    0.6974 C   0  0  0  0  0
    5.9293   -5.9286    1.6396 C   0  0  0  0  0
    5.2820   -4.7308    1.3812 C   0  0  0  0  0
    4.5670   -4.5591    0.1876 C   0  0  0  0  0
    0.4737   -1.8288    2.1754 C   0  0  0  0  0
   -0.6567   -2.6564    2.3278 C   0  0  0  0  0
   -0.7459   -3.5806    3.3723 C   0  0  0  0  0
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    1.3965   -2.8547    4.1923 C   0  0  0  0  0
    1.4915   -1.9400    3.1394 C   0  0  0  0  0
    1.8772   -0.2200    1.0254 O   0  0  0  0  0
   -2.0131    0.4478   -0.7873 H   0  0  0  0  0
   -1.1054    1.6985   -1.6333 H   0  0  0  0  0
   -1.2850    2.2033    0.7843 H   0  0  0  0  0
    0.3939    1.9985    0.3039 H   0  0  0  0  0
   -0.0447    0.8260    2.4038 H   0  0  0  0  0
   -1.4072   -0.0333    1.6903 H   0  0  0  0  0
   -0.8224   -1.7801   -0.3225 H   0  0  0  0  0
    0.9031    0.3482   -1.6429 H   0  0  0  0  0
   -0.4218   -0.5571   -2.3588 H   0  0  0  0  0
   -0.0004   -3.8994   -0.0594 H   0  0  0  0  0
    1.6583   -3.6484    0.4887 H   0  0  0  0  0
    1.6149   -5.6672   -0.7565 H   0  0  0  0  0
    0.5646   -4.9962   -1.9688 H   0  0  0  0  0
    4.1758   -2.8465   -2.2138 H   0  0  0  0  0
    2.8799   -2.5488   -3.3249 H   0  0  0  0  0
    2.9828   -1.9284   -0.4027 H   0  0  0  0  0
    2.4884   -0.9816   -1.7773 H   0  0  0  0  0
    2.8030   -6.3865   -4.9081 H   0  0  0  0  0
    3.3357   -7.3458   -2.6217 H   0  0  0  0  0
    4.7889   -6.6133   -3.3961 H   0  0  0  0  0
    5.1515   -7.5867   -1.1912 H   0  0  0  0  0
    6.3654   -7.8898    0.8827 H   0  0  0  0  0
    6.4835   -6.0663    2.5631 H   0  0  0  0  0
    5.3313   -3.9159    2.0992 H   0  0  0  0  0
    4.1078   -3.5943    0.0445 H   0  0  0  0  0
   -1.4892   -2.5946    1.6310 H   0  0  0  0  0
   -1.6224   -4.2175    3.4600 H   0  0  0  0  0
    0.2091   -4.3908    5.1228 H   0  0  0  0  0
    2.1939   -2.9161    4.9281 H   0  0  0  0  0
    2.3700   -1.3001    3.0854 H   0  0  0  0  0
    1.9385    0.3662    0.2562 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 10 13  1  0  0  0
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 11 44  1  0  0  0
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 19 20  1  0  0  0
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 22 23  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL200204

>  <PubChem CID>
44406538

>  <Formula>
C25H31N3O2

>  <Molecular Weight>
405.542000

>  <IUPAC Name>
8-[(1R,2R)-2-hydroxy-2-phenylcyclohexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(C(C1)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4)(C5=CC=CC=C5)O

>  <Isomeric SMILES>
C1CC[C@]([C@@H](C1)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4)(C5=CC=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C25H31N3O2/c29-23-24(28(19-26-23)21-11-5-2-6-12-21)15-17-27(18-16-24)22-13-7-8-14-25(22,30)20-9-3-1-4-10-20/h1-6,9-12,22,30H,7-8,13-19H2,(H,26,29)/t22-,25-/m1/s1

>  <InChI Key>
BONFVDJOYDFOEN-RCZVLFRGSA-N

