
 CHEMBL419272

 54 59  0  0  0  0  0  0  0  0999 V2000
    0.5495    1.2470   -0.5016 C   0  0  0  0  0
    2.0653    1.0826   -0.4565 C   0  0  0  0  0
    2.5881    0.2025    0.5782 N   0  0  0  0  0
    1.9683   -1.1078    0.6158 C   0  0  0  0  0
    0.4442   -1.1334    0.5845 C   0  0  0  0  0
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   -1.5025    0.9223    1.6919 O   0  0  0  0  0
   -2.6130   -0.0745   -0.0284 N   0  0  0  0  0
   -2.3804   -0.4496   -1.3708 C   0  0  0  0  0
   -0.9335   -0.5737   -1.4851 N   0  0  0  0  0
   -0.3722   -0.8011   -2.7307 C   0  0  0  0  0
    0.9708   -1.1478   -2.8981 C   0  0  0  0  0
    1.5439   -1.3612   -4.1589 C   0  0  0  0  0
    0.7827   -1.2502   -5.3116 C   0  0  0  0  0
   -0.5625   -0.9381   -5.1906 C   0  0  0  0  0
   -1.1243   -0.7284   -3.9219 C   0  0  0  0  0
    3.3771   -1.8114   -4.2874 Br  0  0  0  0  0
    2.9506    0.7810    1.8754 C   0  0  0  0  0
    1.8215    1.4981    2.7128 C   0  0  0  0  0
    2.3154    2.8951    2.8796 C   0  0  0  0  0
    1.6820    3.9785    3.4717 C   0  0  0  0  0
    2.3982    5.1890    3.4865 C   0  0  0  0  0
    3.6909    5.2983    2.9344 C   0  0  0  0  0
    4.3022    4.1812    2.3377 C   0  0  0  0  0
    3.5752    3.0173    2.3302 C   0  0  0  0  0
    4.0144    1.8411    1.7564 C   0  0  0  0  0
    5.2710    1.7579    1.1667 C   0  0  0  0  0
    6.0459    2.9304    1.1727 C   0  0  0  0  0
    5.5760    4.1307    1.7425 C   0  0  0  0  0
    0.2760    1.6873   -1.4695 H   0  0  0  0  0
    0.2799    2.0210    0.2268 H   0  0  0  0  0
    2.4066    0.6946   -1.4220 H   0  0  0  0  0
    2.5218    2.0784   -0.4116 H   0  0  0  0  0
    2.3113   -1.6780    1.4897 H   0  0  0  0  0
    2.3585   -1.6904   -0.2241 H   0  0  0  0  0
    0.1165   -2.1277    0.2531 H   0  0  0  0  0
    0.1226   -1.0657    1.6333 H   0  0  0  0  0
   -3.5202    0.1622    0.3446 H   0  0  0  0  0
   -2.8972   -1.3935   -1.5699 H   0  0  0  0  0
   -2.7858    0.3537   -1.9949 H   0  0  0  0  0
    1.6049   -1.2833   -2.0386 H   0  0  0  0  0
    1.2202   -1.4102   -6.2924 H   0  0  0  0  0
   -1.1833   -0.8519   -6.0788 H   0  0  0  0  0
   -2.1821   -0.4819   -3.9083 H   0  0  0  0  0
    3.3918   -0.0047    2.5056 H   0  0  0  0  0
    0.8497    1.4893    2.2283 H   0  0  0  0  0
    1.7178    1.0197    3.6935 H   0  0  0  0  0
    0.6872    3.8913    3.8939 H   0  0  0  0  0
    1.9396    6.0672    3.9369 H   0  0  0  0  0
    4.2084    6.2530    2.9677 H   0  0  0  0  0
    5.6174    0.8356    0.7147 H   0  0  0  0  0
    7.0334    2.9113    0.7157 H   0  0  0  0  0
    6.2040    5.0168    1.7163 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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 19  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
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 23 50  1  0  0  0
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 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL419272

>  <PubChem CID>
15512238

>  <Formula>
C25H24BrN3O

>  <Molecular Weight>
462.391000

>  <IUPAC Name>
1-(3-bromophenyl)-8-(1,2-dihydroacenaphthylen-1-yl)-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)Br)C4CC5=CC=CC6=C5C4=CC=C6

>  <Isomeric SMILES>
C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)Br)C4CC5=CC=CC6=C5C4=CC=C6

>  <InChI Std. ID>
InChI=1S/C25H24BrN3O/c26-19-7-3-8-20(15-19)29-16-27-24(30)25(29)10-12-28(13-11-25)22-14-18-6-1-4-17-5-2-9-21(22)23(17)18/h1-9,15,22H,10-14,16H2,(H,27,30)

>  <InChI Key>
AVSGXJXRFGUGTJ-UHFFFAOYSA-N

