
 CHEMBL281274

 54 59  0  0  0  0  0  0  0  0999 V2000
    0.5349    1.2399   -0.5240 C   0  0  0  0  0
    2.0519    1.0903   -0.4768 C   0  0  0  0  0
    2.5830    0.2251    0.5662 N   0  0  0  0  0
    1.9789   -1.0926    0.6074 C   0  0  0  0  0
    0.4553   -1.1414    0.5660 C   0  0  0  0  0
   -0.2520   -0.0533   -0.2660 C   0  0  0  0  0
   -1.4833    0.3388    0.5960 C   0  0  0  0  0
   -1.5027    0.8812    1.6902 O   0  0  0  0  0
   -2.6164   -0.0735   -0.0519 N   0  0  0  0  0
   -2.3800   -0.4351   -1.3972 C   0  0  0  0  0
   -0.9360   -0.5916   -1.4976 N   0  0  0  0  0
   -0.3709   -0.8219   -2.7413 C   0  0  0  0  0
   -1.1146   -0.7394   -3.9362 C   0  0  0  0  0
   -0.5470   -0.9582   -5.2006 C   0  0  0  0  0
    0.7937   -1.2902   -5.3125 C   0  0  0  0  0
    1.5522   -1.4117   -4.1589 C   0  0  0  0  0
    0.9685   -1.1860   -2.9035 C   0  0  0  0  0
    2.9295    0.8147    1.8622 C   0  0  0  0  0
    1.7905    1.5240    2.6926 C   0  0  0  0  0
    2.2833    2.9187    2.8813 C   0  0  0  0  0
    1.6477    3.9926    3.4887 C   0  0  0  0  0
    2.3630    5.2032    3.5240 C   0  0  0  0  0
    3.6568    5.3220    2.9765 C   0  0  0  0  0
    4.2703    4.2144    2.3644 C   0  0  0  0  0
    3.5441    3.0501    2.3370 C   0  0  0  0  0
    3.9876    1.8816    1.7504 C   0  0  0  0  0
    5.2468    1.8082    1.1652 C   0  0  0  0  0
    6.0202    2.9817    1.1896 C   0  0  0  0  0
    5.5465    4.1736    1.7739 C   0  0  0  0  0
    0.2588    1.6712   -1.4954 H   0  0  0  0  0
    0.2552    2.0163    0.1980 H   0  0  0  0  0
    2.3951    0.6942   -1.4386 H   0  0  0  0  0
    2.5004    2.0901   -0.4405 H   0  0  0  0  0
    2.3246   -1.6545    1.4856 H   0  0  0  0  0
    2.3830   -1.6732   -0.2274 H   0  0  0  0  0
    0.1457   -2.1384    0.2262 H   0  0  0  0  0
    0.1265   -1.0865    1.6132 H   0  0  0  0  0
   -3.5234    0.1634    0.3211 H   0  0  0  0  0
   -2.9172   -1.3634   -1.6142 H   0  0  0  0  0
   -2.7588    0.3864   -2.0142 H   0  0  0  0  0
   -2.1687   -0.4794   -3.9297 H   0  0  0  0  0
   -1.1606   -0.8646   -6.0926 H   0  0  0  0  0
    1.2414   -1.4609   -6.2870 H   0  0  0  0  0
    2.6016   -1.6882   -4.2222 H   0  0  0  0  0
    1.6048   -1.3307   -2.0465 H   0  0  0  0  0
    3.3737    0.0359    2.4990 H   0  0  0  0  0
    0.8266    1.5262    2.1931 H   0  0  0  0  0
    1.6701    1.0338    3.6654 H   0  0  0  0  0
    0.6524    3.8983    3.9074 H   0  0  0  0  0
    1.9032    6.0739    3.9872 H   0  0  0  0  0
    4.1742    6.2759    3.0269 H   0  0  0  0  0
    5.5976    0.8917    0.7052 H   0  0  0  0  0
    7.0102    2.9698    0.7378 H   0  0  0  0  0
    6.1742    5.0603    1.7638 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  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 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  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 41  1  0  0  0
 14 15  2  0  0  0
 14 42  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
 18 19  1  0  0  0
 18 26  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL281274

>  <PubChem CID>
10022859

>  <Formula>
C25H25N3O

>  <Molecular Weight>
383.495000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C25H25N3O/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19/h1-11,22H,12-17H2,(H,26,29)

>  <InChI Key>
BBOAHBVXCYBKLC-UHFFFAOYSA-N

