
 CHEMBL3342860

 69 73  0  0  0  0  0  0  0  0999 V2000
    4.0727    2.3724    3.1139 C   0  0  0  0  0
    4.5080    1.9131    1.8408 O   0  0  0  0  0
    5.7341    2.3660    1.4076 C   0  0  0  0  0
    6.3323    3.5346    1.9063 C   0  0  0  0  0
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    8.2093    3.2385    0.4317 C   0  0  0  0  0
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    6.3634    1.6239    0.3735 C   0  0  0  0  0
    5.7635    0.4511   -0.1531 N   0  0  0  0  0
    5.8181   -0.6780    0.8051 C   0  0  0  0  0
    5.1516   -1.9582    0.2315 C   0  0  0  0  0
    5.5864   -2.3542   -1.1370 N   0  0  0  0  0
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    6.0929    0.1061   -1.5491 C   0  0  0  0  0
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    7.5974   -3.2278   -2.4535 C   0  0  0  0  0
    6.9439   -4.4436   -3.0602 C   0  0  0  0  0
    7.9693   -4.9853   -3.8979 O   0  0  0  0  0
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    8.9604   -3.6327   -2.2598 O   0  0  0  0  0
   10.2131   -4.1537   -4.2648 C   0  0  0  0  0
   10.6344   -5.2763   -5.2056 C   0  0  0  0  0
   11.1420   -6.4275   -4.4569 N   0  0  0  0  0
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    9.7446   -5.8766   -2.4948 C   0  0  0  0  0
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   12.2539   -9.3006   -3.9645 C   0  0  0  0  0
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   14.0988  -10.3061   -2.7321 C   0  0  0  0  0
   14.8392   -9.1274   -2.9141 C   0  0  0  0  0
   14.2759   -8.0340   -3.5775 C   0  0  0  0  0
   14.7042  -11.4653   -1.9760 C   0  0  0  0  0
   15.7257  -12.0553   -2.6541 F   0  0  0  0  0
   15.2204  -11.0890   -0.7725 F   0  0  0  0  0
   13.8124  -12.4580   -1.7015 F   0  0  0  0  0
    3.7237    3.4082    3.0545 H   0  0  0  0  0
    4.8549    2.2623    3.8734 H   0  0  0  0  0
    3.2253    1.7527    3.4219 H   0  0  0  0  0
    5.8482    4.1418    2.6634 H   0  0  0  0  0
    8.0221    4.8696    1.8172 H   0  0  0  0  0
    9.1762    3.5622    0.0554 H   0  0  0  0  0
    8.1658    1.5502   -0.8492 H   0  0  0  0  0
    5.2975   -0.4309    1.7370 H   0  0  0  0  0
    6.8611   -0.8937    1.0681 H   0  0  0  0  0
    5.3094   -2.7931    0.9257 H   0  0  0  0  0
    4.0643   -1.8031    0.2056 H   0  0  0  0  0
    5.6229   -1.4043   -3.0409 H   0  0  0  0  0
    4.2762   -0.9707   -2.0274 H   0  0  0  0  0
    7.1669   -0.0608   -1.6809 H   0  0  0  0  0
    5.7974    0.9308   -2.2091 H   0  0  0  0  0
    7.0813   -3.6411   -0.4209 H   0  0  0  0  0
    7.6584   -2.0264   -0.6857 H   0  0  0  0  0
    7.6248   -2.3999   -3.1708 H   0  0  0  0  0
    6.6826   -5.2004   -2.3130 H   0  0  0  0  0
    6.0570   -4.2046   -3.6534 H   0  0  0  0  0
    9.7827   -3.3311   -4.8484 H   0  0  0  0  0
   11.0927   -3.7458   -3.7496 H   0  0  0  0  0
    9.7838   -5.6233   -5.8038 H   0  0  0  0  0
   11.3830   -4.8964   -5.9079 H   0  0  0  0  0
   10.6753   -7.7449   -2.8529 H   0  0  0  0  0
    9.3702   -7.3997   -3.9916 H   0  0  0  0  0
    8.9759   -6.2933   -1.8323 H   0  0  0  0  0
   10.5771   -5.5704   -1.8480 H   0  0  0  0  0
   11.2648   -9.3949   -4.4047 H   0  0  0  0  0
   12.2238  -11.3009   -3.1709 H   0  0  0  0  0
   15.8579   -9.0547   -2.5355 H   0  0  0  0  0
   14.8619   -7.1260   -3.7150 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
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  6 43  1  0  0  0
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  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 29 30  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
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 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342860

>  <PubChem CID>
118716707

>  <Formula>
C27H32F3N3O4

>  <Molecular Weight>
519.565000

>  <IUPAC Name>
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-[4-(trifluoromethyl)phenyl]methanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCN(CC4)C(=O)C5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCN(CC4)C(=O)C5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H32F3N3O4/c1-35-24-5-3-2-4-23(24)32-16-14-31(15-17-32)18-22-19-36-26(37-22)10-12-33(13-11-26)25(34)20-6-8-21(9-7-20)27(28,29)30/h2-9,22H,10-19H2,1H3

>  <InChI Key>
AEOKAVWIADBGHU-UHFFFAOYSA-N

