
 CHEMBL209380

 64 68  0  0  0  0  0  0  0  0999 V2000
    0.9593   -2.9787    2.6802 C   0  0  0  0  0
    1.9996   -2.2081    1.9213 C   0  0  0  0  0
    2.0717   -0.8206    2.0428 C   0  0  0  0  0
    3.0729   -0.1188    1.3830 C   0  0  0  0  0
    4.0249   -0.8016    0.6201 C   0  0  0  0  0
    4.0089   -2.2050    0.4906 C   0  0  0  0  0
    2.9607   -2.8823    1.1470 C   0  0  0  0  0
    5.0934   -2.9604   -0.3294 C   0  0  0  0  0
    6.4922   -2.2352   -0.2862 C   0  0  0  0  0
    7.1365   -2.1865    1.1043 C   0  0  0  0  0
    7.3202   -3.5776    1.6904 C   0  0  0  0  0
    6.0153   -4.3561    1.6794 C   0  0  0  0  0
    5.3925   -4.3822    0.2803 C   0  0  0  0  0
    4.7317   -3.0787   -1.7726 N   0  0  0  0  0
    4.0053   -4.2326   -2.2807 C   0  0  0  0  0
    2.4938   -4.0309   -2.3147 C   0  0  0  0  0
    2.0805   -2.7703   -3.1111 C   0  0  0  0  0
    2.9293   -1.5679   -2.6782 C   0  0  0  0  0
    4.4280   -1.8736   -2.5441 C   0  0  0  0  0
    0.5299   -2.5714   -2.9947 C   0  0  0  0  0
   -0.0161   -3.5573   -4.0424 C   0  0  0  0  0
    1.0100   -3.6030   -5.0433 N   0  0  0  0  0
    2.2067   -3.0713   -4.6037 C   0  0  0  0  0
    3.1909   -2.9411   -5.3101 O   0  0  0  0  0
    0.0320   -1.1394   -3.1782 C   0  0  0  0  0
   -0.1646   -0.3425   -2.0338 C   0  0  0  0  0
   -0.6196    0.9726   -2.1461 C   0  0  0  0  0
   -0.8856    1.4997   -3.4019 C   0  0  0  0  0
   -0.6935    0.7402   -4.5474 C   0  0  0  0  0
   -0.2278   -0.5723   -4.4376 C   0  0  0  0  0
   -1.3297    2.7586   -3.5105 F   0  0  0  0  0
    0.0357   -2.3984    2.7758 H   0  0  0  0  0
    1.3315   -3.2180    3.6816 H   0  0  0  0  0
    0.7070   -3.9114    2.1654 H   0  0  0  0  0
    1.3533   -0.2799    2.6542 H   0  0  0  0  0
    3.1249    0.9637    1.4679 H   0  0  0  0  0
    4.7831   -0.2015    0.1253 H   0  0  0  0  0
    2.8790   -3.9633    1.0791 H   0  0  0  0  0
    6.4506   -1.2128   -0.6739 H   0  0  0  0  0
    7.1866   -2.7655   -0.9552 H   0  0  0  0  0
    8.1139   -1.6953    1.0323 H   0  0  0  0  0
    6.5322   -1.5776    1.7857 H   0  0  0  0  0
    8.0740   -4.1221    1.1083 H   0  0  0  0  0
    7.7021   -3.5048    2.7148 H   0  0  0  0  0
    6.2053   -5.3845    2.0086 H   0  0  0  0  0
    5.3183   -3.9218    2.4043 H   0  0  0  0  0
    6.0945   -4.9137   -0.3794 H   0  0  0  0  0
    4.4973   -5.0108    0.3263 H   0  0  0  0  0
    4.2351   -5.1623   -1.7552 H   0  0  0  0  0
    4.3569   -4.4278   -3.3028 H   0  0  0  0  0
    2.0468   -4.9352   -2.7460 H   0  0  0  0  0
    2.1126   -3.9620   -1.2907 H   0  0  0  0  0
    2.8197   -0.7435   -3.3942 H   0  0  0  0  0
    2.5591   -1.1988   -1.7176 H   0  0  0  0  0
    4.8514   -2.0045   -3.5479 H   0  0  0  0  0
    4.9367   -0.9863   -2.1565 H   0  0  0  0  0
    0.1691   -2.9014   -2.0109 H   0  0  0  0  0
   -0.1172   -4.5677   -3.6327 H   0  0  0  0  0
   -0.9693   -3.2675   -4.4930 H   0  0  0  0  0
    0.8947   -3.8963   -6.0059 H   0  0  0  0  0
    0.0497   -0.7398   -1.0424 H   0  0  0  0  0
   -0.7642    1.5868   -1.2635 H   0  0  0  0  0
   -0.9023    1.1737   -5.5204 H   0  0  0  0  0
   -0.0724   -1.1359   -5.3545 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 38  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
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 16 52  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL209380

>  <PubChem CID>
11464294

>  <Formula>
C27H33FN2O

>  <Molecular Weight>
420.572000

>  <IUPAC Name>
4-(4-fluorophenyl)-8-[1-(3-methylphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2(CCCCC2)N3CCC4(CC3)C(CNC4=O)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2(CCCCC2)N3CCC4(CC3)C(CNC4=O)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C27H33FN2O/c1-20-6-5-7-22(18-20)27(12-3-2-4-13-27)30-16-14-26(15-17-30)24(19-29-25(26)31)21-8-10-23(28)11-9-21/h5-11,18,24H,2-4,12-17,19H2,1H3,(H,29,31)

>  <InChI Key>
AHHHFIOUWFYJQZ-UHFFFAOYSA-N

