
 CHEMBL354545

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.0047    2.5129    0.8650 C   0  0  0  0  0
    2.3886    2.5892    0.2052 C   0  0  0  0  0
    2.4710    1.8855   -1.1603 C   0  0  0  0  0
    2.7932    0.3821   -1.1151 C   0  0  0  0  0
    1.8004   -0.4788   -1.9099 C   0  0  0  0  0
    0.4026   -0.5789   -1.2766 C   0  0  0  0  0
    0.2420   -1.7337   -0.2400 C   0  0  0  0  0
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   -0.9131   -0.6861    1.8824 C   0  0  0  0  0
   -0.7140    0.8172    1.6687 C   0  0  0  0  0
    0.7659    1.2092    1.6282 C   0  0  0  0  0
    0.3205   -3.0183   -0.9647 N   0  0  0  0  0
    0.8880   -4.1583   -0.2545 C   0  0  0  0  0
   -0.1188   -4.9903    0.5304 C   0  0  0  0  0
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   -0.7644   -3.4044   -1.8547 C   0  0  0  0  0
   -2.5168   -5.5266    0.7825 C   0  0  0  0  0
   -3.0152   -4.6876    1.5149 O   0  0  0  0  0
   -2.8799   -6.8517    0.7875 N   0  0  0  0  0
   -2.0381   -7.6653   -0.0111 C   0  0  0  0  0
   -1.3547   -6.7123   -0.8692 N   0  0  0  0  0
   -0.3614   -7.1710   -1.7135 C   0  0  0  0  0
    0.5205   -8.2052   -1.3623 C   0  0  0  0  0
    1.4815   -8.6925   -2.2577 C   0  0  0  0  0
    1.5843   -8.1509   -3.5329 C   0  0  0  0  0
    0.7195   -7.1322   -3.9113 C   0  0  0  0  0
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    0.9055    3.3443    1.5745 H   0  0  0  0  0
    0.2357    2.6748    0.1005 H   0  0  0  0  0
    3.1709    2.2297    0.8827 H   0  0  0  0  0
    2.5967    3.6529    0.0280 H   0  0  0  0  0
    1.5610    2.0851   -1.7388 H   0  0  0  0  0
    3.2819    2.3695   -1.7218 H   0  0  0  0  0
    3.7805    0.2438   -1.5761 H   0  0  0  0  0
    2.9008    0.0073   -0.0946 H   0  0  0  0  0
    1.6987   -0.0479   -2.9140 H   0  0  0  0  0
    2.2284   -1.4776   -2.0519 H   0  0  0  0  0
    0.1359    0.3808   -0.8373 H   0  0  0  0  0
   -0.3232   -0.7024   -2.0880 H   0  0  0  0  0
    1.1038   -1.6821    0.4361 H   0  0  0  0  0
   -1.8581   -1.1656   -0.0169 H   0  0  0  0  0
   -1.3732   -2.5235    0.9726 H   0  0  0  0  0
   -1.8533   -0.8102    2.4364 H   0  0  0  0  0
   -0.1269   -1.0918    2.5309 H   0  0  0  0  0
   -1.2491    1.1317    0.7662 H   0  0  0  0  0
   -1.1792    1.3598    2.5017 H   0  0  0  0  0
    1.1404    1.3187    2.6540 H   0  0  0  0  0
    1.3490    0.4000    1.1986 H   0  0  0  0  0
    1.6957   -3.8378    0.4155 H   0  0  0  0  0
    1.3811   -4.8059   -0.9900 H   0  0  0  0  0
    0.3755   -5.9017    0.8918 H   0  0  0  0  0
   -0.3774   -4.4332    1.4398 H   0  0  0  0  0
   -2.4800   -4.6905   -2.0295 H   0  0  0  0  0
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   -1.2288   -2.5390   -2.3372 H   0  0  0  0  0
   -3.5545   -7.1987    1.4525 H   0  0  0  0  0
   -1.3693   -8.2012    0.6693 H   0  0  0  0  0
   -2.6521   -8.3702   -0.5794 H   0  0  0  0  0
    0.4908   -8.6522   -0.3734 H   0  0  0  0  0
    2.1454   -9.4978   -1.9547 H   0  0  0  0  0
    2.3267   -8.5274   -4.2316 H   0  0  0  0  0
    0.7772   -6.7104   -4.9113 H   0  0  0  0  0
   -0.9482   -5.9163   -3.3678 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  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  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL354545

>  <PubChem CID>
19347356

>  <Formula>
C24H37N3O

>  <Molecular Weight>
383.580000

>  <IUPAC Name>
8-cycloundecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
5.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCCCCC(CCCC1)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4

>  <Isomeric SMILES>
C1CCCCCC(CCCC1)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H37N3O/c28-23-24(27(20-25-23)22-14-10-7-11-15-22)16-18-26(19-17-24)21-12-8-5-3-1-2-4-6-9-13-21/h7,10-11,14-15,21H,1-6,8-9,12-13,16-20H2,(H,25,28)

>  <InChI Key>
WYXUUABTWQUFBQ-UHFFFAOYSA-N

