
 CHEMBL326049

 70 73  0  0  0  0  0  0  0  0999 V2000
    2.3137    8.8631   -2.8888 C   0  0  0  0  0
    2.1076    7.4049   -2.5093 C   0  0  0  0  0
    3.3321    6.8296   -1.7977 C   0  0  0  0  0
    3.0877    5.3920   -1.3350 C   0  0  0  0  0
    4.2240    4.9116   -0.4632 C   0  0  0  0  0
    5.4028    4.7201   -1.0002 N   0  0  0  0  0
    6.2979    4.3426    0.1397 C   0  0  0  0  0
    7.3477    5.4598    0.3183 C   0  0  0  0  0
    8.7018    4.7833    0.1244 C   0  0  0  0  0
    8.4023    3.6114   -0.7929 C   0  0  0  0  0
    7.0860    3.0824   -0.2421 C   0  0  0  0  0
    5.3866    4.1407    1.3664 C   0  0  0  0  0
    4.1206    4.6338    0.8754 N   0  0  0  0  0
    3.0085    4.7992    1.7790 C   0  0  0  0  0
    3.0596    6.1444    2.4657 C   0  0  0  0  0
    2.5386    7.2693    1.8238 C   0  0  0  0  0
    2.6317    8.5263    2.4155 C   0  0  0  0  0
    3.2267    8.7036    3.6780 C   0  0  0  0  0
    3.7331    7.5768    4.3315 C   0  0  0  0  0
    3.6555    6.3093    3.7271 C   0  0  0  0  0
    3.2021   10.0539    4.2659 C   0  0  0  0  0
    1.9432   10.5305    4.6999 C   0  0  0  0  0
    1.7381   11.8701    5.0236 C   0  0  0  0  0
    2.7810   12.7735    4.8871 C   0  0  0  0  0
    4.0392   12.3206    4.4957 C   0  0  0  0  0
    4.2866   10.9573    4.2600 C   0  0  0  0  0
    5.6764   10.5507    3.8954 C   0  0  0  0  0
    5.8383    9.9658    2.8214 O   0  0  0  0  0
    6.8649   10.7790    4.8831 C   0  0  0  0  0
    8.1767   10.7451    4.0705 C   0  0  0  0  0
    6.8566   12.1128    5.6498 C   0  0  0  0  0
    6.8801    9.6362    5.9037 C   0  0  0  0  0
    1.4310    9.2479   -3.4094 H   0  0  0  0  0
    3.1773    8.9801   -3.5509 H   0  0  0  0  0
    2.4763    9.4796   -1.9986 H   0  0  0  0  0
    1.8964    6.8220   -3.4133 H   0  0  0  0  0
    1.2269    7.3288   -1.8608 H   0  0  0  0  0
    3.5953    7.4614   -0.9416 H   0  0  0  0  0
    4.1964    6.8583   -2.4734 H   0  0  0  0  0
    3.0227    4.7296   -2.2066 H   0  0  0  0  0
    2.1376    5.3149   -0.8015 H   0  0  0  0  0
    7.2217    6.2442   -0.4380 H   0  0  0  0  0
    7.3016    5.9483    1.2970 H   0  0  0  0  0
    9.4495    5.4629   -0.2939 H   0  0  0  0  0
    9.0758    4.4196    1.0892 H   0  0  0  0  0
    9.1924    2.8556   -0.7727 H   0  0  0  0  0
    8.2770    3.9550   -1.8259 H   0  0  0  0  0
    7.2929    2.4693    0.6442 H   0  0  0  0  0
    6.5670    2.4542   -0.9732 H   0  0  0  0  0
    5.7343    4.6921    2.2443 H   0  0  0  0  0
    5.2889    3.0838    1.6363 H   0  0  0  0  0
    3.0184    4.0037    2.5342 H   0  0  0  0  0
    2.0494    4.6811    1.2620 H   0  0  0  0  0
    2.0653    7.1821    0.8511 H   0  0  0  0  0
    2.2316    9.3852    1.8791 H   0  0  0  0  0
    4.1867    7.6695    5.3150 H   0  0  0  0  0
    4.0690    5.4507    4.2515 H   0  0  0  0  0
    1.0917    9.8508    4.7310 H   0  0  0  0  0
    0.7512   12.2136    5.3245 H   0  0  0  0  0
    2.6155   13.8327    5.0675 H   0  0  0  0  0
    4.8175   13.0618    4.3372 H   0  0  0  0  0
    9.0473   10.9461    4.7055 H   0  0  0  0  0
    8.1638   11.4977    3.2732 H   0  0  0  0  0
    8.3326    9.7683    3.5988 H   0  0  0  0  0
    5.9894   12.2021    6.3118 H   0  0  0  0  0
    6.8702   12.9683    4.9665 H   0  0  0  0  0
    7.7433   12.2069    6.2884 H   0  0  0  0  0
    5.9647    9.6274    6.5057 H   0  0  0  0  0
    7.7292    9.7328    6.5917 H   0  0  0  0  0
    6.9606    8.6615    5.4108 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 12  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
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 15 16  2  0  0  0
 15 20  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
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 27 28  2  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
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 30 64  1  0  0  0
 31 65  1  0  0  0
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 31 67  1  0  0  0
 32 68  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL326049

>  <PubChem CID>
44341639

>  <Formula>
C29H38N2O

>  <Molecular Weight>
430.636000

>  <IUPAC Name>
1-[2-[4-[(2-butyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-2,2-dimethylpropan-1-one

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCC1=NC2(CCCC2)CN1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)C(C)(C)C

>  <Isomeric SMILES>
CCCCC1=NC2(CCCC2)CN1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C29H38N2O/c1-5-6-13-26-30-29(18-9-10-19-29)21-31(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)27(32)28(2,3)4/h7-8,11-12,14-17H,5-6,9-10,13,18-21H2,1-4H3

>  <InChI Key>
DYURUOUOBVIGCU-UHFFFAOYSA-N

