
 CHEMBL198231

 83 86  0  0  0  0  0  0  0  0999 V2000
    3.9617    5.5638   -4.1207 C   0  0  0  0  0
    5.4684    5.6785   -4.2557 C   0  0  0  0  0
    5.8013    6.9304   -4.8734 O   0  0  0  0  0
    5.8577    6.9305   -6.2323 C   0  0  0  0  0
    5.6949    5.9577   -6.9555 O   0  0  0  0  0
    6.1810    8.3062   -6.7380 C   0  0  0  0  0
    7.6286    8.3506   -7.1920 C   0  0  0  0  0
    8.0290    9.7009   -7.5635 N   0  0  0  0  0
    8.2921   10.7500   -6.7114 C   0  0  0  0  0
    8.1690   11.9050   -7.0970 O   0  0  0  0  0
    8.7180   10.4810   -5.3209 C   0  0  0  0  0
    8.0920   11.1664   -4.2769 C   0  0  0  0  0
    8.5120   10.9595   -2.9589 C   0  0  0  0  0
    9.5749   10.0871   -2.6778 C   0  0  0  0  0
   10.1881    9.4016   -3.7392 C   0  0  0  0  0
    9.7787    9.6140   -5.0561 C   0  0  0  0  0
   10.0367    9.8826   -1.2486 C   0  0  0  0  0
   11.4860    9.9422   -1.0989 N   0  0  0  0  0
   12.2794    8.7929   -1.1031 C   0  0  0  0  0
   11.8221    7.6617   -1.1657 O   0  0  0  0  0
   13.6268    9.1957   -1.0760 N   0  0  0  0  0
   13.7206   10.6434   -1.0996 C   0  0  0  0  0
   12.2705   11.1667   -0.9170 C   0  0  0  0  0
   11.9429   12.2464   -1.9602 C   0  0  0  0  0
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   11.2347   16.2715   -1.0439 C   0  0  0  0  0
    9.8449   14.3388   -0.3364 C   0  0  0  0  0
   11.1532   15.6175    1.3496 C   0  0  0  0  0
   14.7640    8.3445   -1.1657 C   0  0  0  0  0
   14.6455    6.9518   -1.1630 C   0  0  0  0  0
   15.7731    6.1242   -1.2287 C   0  0  0  0  0
   17.0552    6.6644   -1.2851 C   0  0  0  0  0
   17.1945    8.0472   -1.3321 C   0  0  0  0  0
   16.0603    8.8766   -1.2633 C   0  0  0  0  0
   18.0562    5.7394   -1.2870 O   0  0  0  0  0
   19.3729    6.1840   -1.0144 C   0  0  0  0  0
   20.1307    5.1115   -0.6934 F   0  0  0  0  0
   19.9096    6.7716   -2.1037 F   0  0  0  0  0
   19.4159    7.0437    0.0262 F   0  0  0  0  0
    3.6852    4.6353   -3.6139 H   0  0  0  0  0
    3.4777    5.5866   -5.1024 H   0  0  0  0  0
    3.5630    6.4098   -3.5506 H   0  0  0  0  0
    5.8877    4.8306   -4.8096 H   0  0  0  0  0
    5.9303    5.6765   -3.2631 H   0  0  0  0  0
    5.9825    9.0433   -5.9515 H   0  0  0  0  0
    5.4969    8.5457   -7.5597 H   0  0  0  0  0
    7.7720    7.7225   -8.0784 H   0  0  0  0  0
    8.2882    7.9596   -6.4138 H   0  0  0  0  0
    7.7386   10.0290   -8.4785 H   0  0  0  0  0
    7.2862   11.8639   -4.4869 H   0  0  0  0  0
    8.0149   11.4997   -2.1562 H   0  0  0  0  0
   11.0040    8.7067   -3.5513 H   0  0  0  0  0
   10.2994    9.1106   -5.8665 H   0  0  0  0  0
    9.6773    8.9018   -0.9160 H   0  0  0  0  0
    9.5931   10.6305   -0.5840 H   0  0  0  0  0
   14.3937   10.9825   -0.3062 H   0  0  0  0  0
   14.1347   10.9334   -2.0723 H   0  0  0  0  0
   12.1906   11.8856   -2.9669 H   0  0  0  0  0
   10.8692   12.4334   -1.9770 H   0  0  0  0  0
   13.7418   13.4000   -1.8629 H   0  0  0  0  0
   12.3809   14.2844   -2.4902 H   0  0  0  0  0
   13.3041   14.8702   -0.1765 H   0  0  0  0  0
   12.5041   13.4101    1.7661 H   0  0  0  0  0
   13.8280   12.8926    0.7763 H   0  0  0  0  0
   12.4277   10.9953    1.2485 H   0  0  0  0  0
   10.9931   11.8208    0.7213 H   0  0  0  0  0
   12.1773   16.8194   -0.9375 H   0  0  0  0  0
   10.4203   16.9748   -0.8320 H   0  0  0  0  0
   11.1286   15.9776   -2.0927 H   0  0  0  0  0
    9.7301   13.4481    0.2830 H   0  0  0  0  0
    9.7171   14.0614   -1.3856 H   0  0  0  0  0
    9.0033   14.9994   -0.0927 H   0  0  0  0  0
   10.9349   14.8399    2.0885 H   0  0  0  0  0
   10.3731   16.3805    1.4605 H   0  0  0  0  0
   12.1084   16.0853    1.6119 H   0  0  0  0  0
   13.6816    6.4572   -1.0985 H   0  0  0  0  0
   15.6362    5.0450   -1.2152 H   0  0  0  0  0
   18.1672    8.5249   -1.4159 H   0  0  0  0  0
   16.2283    9.9491   -1.2899 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
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  2  3  1  0  0  0
  2 47  1  0  0  0
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  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
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  6 50  1  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
  8 53  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL198231

>  <PubChem CID>
10326292

>  <Formula>
C32H40F3N3O5

>  <Molecular Weight>
603.683000

>  <IUPAC Name>
ethyl 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoate

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)CCNC(=O)C1=CC=C(C=C1)CN2C(=O)N(CC23CCC(CC3)C(C)(C)C)C4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
CCOC(=O)CCNC(=O)C1=CC=C(C=C1)CN2C(=O)N(CC23CCC(CC3)C(C)(C)C)C4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C32H40F3N3O5/c1-5-42-27(39)16-19-36-28(40)23-8-6-22(7-9-23)20-38-29(41)37(25-10-12-26(13-11-25)43-32(33,34)35)21-31(38)17-14-24(15-18-31)30(2,3)4/h6-13,24H,5,14-21H2,1-4H3,(H,36,40)

>  <InChI Key>
AVCCTGSQZFZEGB-UHFFFAOYSA-N

