
 CHEMBL439968

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.8947   -0.2142   -1.3683 C   0  0  0  0  0
    2.9936    0.0999   -0.3662 C   0  0  0  0  0
    3.5980    1.4843   -0.6020 C   0  0  0  0  0
    4.6239    1.8257    0.4789 C   0  0  0  0  0
    5.1799    3.2139    0.2840 C   0  0  0  0  0
    6.0156    3.4455   -0.6831 N   0  0  0  0  0
    6.3503    4.8857   -0.5698 C   0  0  0  0  0
    5.9490    5.6312   -1.8424 C   0  0  0  0  0
    7.0430    6.6762   -2.0085 C   0  0  0  0  0
    8.2982    5.9318   -1.5855 C   0  0  0  0  0
    7.8579    5.0807   -0.3958 C   0  0  0  0  0
    5.5517    5.3480    0.6358 C   0  0  0  0  0
    5.5392    6.4726    1.1116 O   0  0  0  0  0
    4.8616    4.2536    1.0740 N   0  0  0  0  0
    3.9432    4.3316    2.2019 C   0  0  0  0  0
    2.5446    4.6851    1.7550 C   0  0  0  0  0
    1.6249    3.6847    1.4379 C   0  0  0  0  0
    0.3965    4.0088    0.8556 C   0  0  0  0  0
    0.0203    5.3428    0.6144 C   0  0  0  0  0
    0.9107    6.3420    1.0352 C   0  0  0  0  0
    2.1655    6.0204    1.5713 C   0  0  0  0  0
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   -2.4207    4.9321    0.2982 C   0  0  0  0  0
   -3.6511    5.1235   -0.3397 C   0  0  0  0  0
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   -2.6514    6.7933   -1.7460 C   0  0  0  0  0
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   -0.3644    8.6143   -1.8599 O   0  0  0  0  0
    0.7720    6.6928   -1.9954 O   0  0  0  0  0
    1.5066   -1.2238   -1.1995 H   0  0  0  0  0
    2.2695   -0.1608   -2.3952 H   0  0  0  0  0
    1.0617    0.4892   -1.2677 H   0  0  0  0  0
    3.7788   -0.6614   -0.4413 H   0  0  0  0  0
    2.5786    0.0380    0.6466 H   0  0  0  0  0
    2.8065    2.2401   -0.6261 H   0  0  0  0  0
    4.0737    1.5144   -1.5901 H   0  0  0  0  0
    5.4620    1.1201    0.4230 H   0  0  0  0  0
    4.1838    1.7145    1.4718 H   0  0  0  0  0
    5.9492    4.9580   -2.7088 H   0  0  0  0  0
    4.9594    6.0965   -1.7823 H   0  0  0  0  0
    7.1073    7.0519   -3.0336 H   0  0  0  0  0
    6.8626    7.5273   -1.3414 H   0  0  0  0  0
    9.1172    6.6096   -1.3274 H   0  0  0  0  0
    8.6410    5.2833   -2.4006 H   0  0  0  0  0
    8.0885    5.6066    0.5378 H   0  0  0  0  0
    8.4120    4.1354   -0.3812 H   0  0  0  0  0
    4.3030    5.0937    2.9062 H   0  0  0  0  0
    3.9400    3.3829    2.7465 H   0  0  0  0  0
    1.8668    2.6368    1.5945 H   0  0  0  0  0
   -0.2563    3.1909    0.5556 H   0  0  0  0  0
    0.6600    7.3948    0.9161 H   0  0  0  0  0
    2.8561    6.8268    1.8171 H   0  0  0  0  0
   -2.3778    4.2081    1.1097 H   0  0  0  0  0
   -4.5168    4.5422   -0.0308 H   0  0  0  0  0
   -4.7202    6.2044   -1.8625 H   0  0  0  0  0
   -2.7460    7.5264   -2.5453 H   0  0  0  0  0
    1.4128    7.3534   -2.3289 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 14  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 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
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 28 29  2  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL439968

>  <PubChem CID>
10069786

>  <Formula>
C25H28N2O3

>  <Molecular Weight>
404.510000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H28N2O3/c1-2-3-10-22-26-25(15-6-7-16-25)24(30)27(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23(28)29/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,28,29)

>  <InChI Key>
GJBPPMVTBDRYFK-UHFFFAOYSA-N

