
 CHEMBL129498

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.8899    3.6426   -2.9634 C   0  0  0  0  0
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    3.9607    2.4792   -3.9029 C   0  0  0  0  0
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    5.8620    1.3147   -1.2022 O   0  0  0  0  0
    5.0040    1.4342   -3.4652 C   0  0  0  0  0
    3.9077    3.0457   -0.2082 C   0  0  0  0  0
    2.8986    4.3798    0.4029 S   0  0  0  0  0
    3.5412    5.6368    0.0859 O   0  0  0  0  0
    1.5235    4.1227    0.0427 O   0  0  0  0  0
    3.0082    4.1617    2.0776 N   0  0  0  0  0
    2.2205    3.0610    2.6758 C   0  0  0  0  0
    2.7948    2.6027    4.0111 C   0  0  0  0  0
    3.1740    3.7711    4.9388 C   0  0  0  0  0
    3.9380    4.8946    4.2074 C   0  0  0  0  0
    4.2616    4.5214    2.7632 C   0  0  0  0  0
    3.9988    3.2193    6.1057 C   0  0  0  0  0
    3.4009    3.3642    7.2978 C   0  0  0  0  0
    2.1344    4.0343    7.0775 C   0  0  0  0  0
    1.9774    4.3027    5.7080 C   0  0  0  0  0
    0.8522    4.9719    5.2468 C   0  0  0  0  0
   -0.1145    5.3445    6.1778 C   0  0  0  0  0
    0.0328    5.0663    7.5413 C   0  0  0  0  0
    1.1731    4.4058    8.0038 C   0  0  0  0  0
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    2.2571    1.2678   -2.3529 C   0  0  0  0  0
    2.2442    4.6732   -2.8854 H   0  0  0  0  0
    1.0503    3.5426   -2.2699 H   0  0  0  0  0
    1.4724    3.5107   -3.9687 H   0  0  0  0  0
    3.4968    2.2375   -4.8626 H   0  0  0  0  0
    5.6277    3.8436   -4.4149 H   0  0  0  0  0
    4.0407    4.6186   -4.3941 H   0  0  0  0  0
    4.3386    5.1401   -2.1816 H   0  0  0  0  0
    5.8734    4.2646   -2.1246 H   0  0  0  0  0
    4.6339    0.4110   -3.5575 H   0  0  0  0  0
    5.9636    1.5501   -3.9739 H   0  0  0  0  0
    4.8761    3.1565    0.2938 H   0  0  0  0  0
    3.4578    2.1125    0.1451 H   0  0  0  0  0
    2.1875    2.1976    2.0037 H   0  0  0  0  0
    1.1897    3.4053    2.8043 H   0  0  0  0  0
    3.6894    1.9978    3.8029 H   0  0  0  0  0
    2.0816    1.9209    4.4934 H   0  0  0  0  0
    4.8737    5.1454    4.7236 H   0  0  0  0  0
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    4.7349    5.3847    2.2849 H   0  0  0  0  0
    4.9730    3.6895    2.7199 H   0  0  0  0  0
    4.9665    2.7530    5.9723 H   0  0  0  0  0
    3.7756    3.0565    8.2607 H   0  0  0  0  0
    0.7135    5.2180    4.2002 H   0  0  0  0  0
   -0.7450    5.3756    8.2328 H   0  0  0  0  0
    1.2989    4.1950    9.0605 H   0  0  0  0  0
    2.9284    0.4552   -2.0617 H   0  0  0  0  0
    1.6737    0.9176   -3.2120 H   0  0  0  0  0
    1.5661    1.4097   -1.5141 H   0  0  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL129498

>  <PubChem CID>
44351231

>  <Formula>
C23H28FNO3S

>  <Molecular Weight>
417.539000

>  <IUPAC Name>
(4S)-4-[(6-fluorospiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-3-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)N3CCC4(CC3)C=CC5=C4C=C(C=C5)F)C

>  <Isomeric SMILES>
CC1(C2CC[C@]1(C(=O)C2)CS(=O)(=O)N3CCC4(CC3)C=CC5=C4C=C(C=C5)F)C

>  <InChI Std. ID>
InChI=1S/C23H28FNO3S/c1-21(2)17-6-8-23(21,20(26)13-17)15-29(27,28)25-11-9-22(10-12-25)7-5-16-3-4-18(24)14-19(16)22/h3-5,7,14,17H,6,8-13,15H2,1-2H3/t17?,23-/m1/s1

>  <InChI Key>
BNMJXVWOIBLBIM-IRCUZVAFSA-N

