
 CHEMBL208688

 70 75  0  0  0  0  0  0  0  0999 V2000
    0.9025    2.5954    0.9509 C   0  0  0  0  0
    2.4277    2.6483    0.9035 C   0  0  0  0  0
    3.0244    2.3956    2.2820 C   0  0  0  0  0
    3.0404    1.4525   -0.3052 S   0  0  0  0  0
    2.8205    0.1209    0.2215 O   0  0  0  0  0
    2.5211    1.8092   -1.6085 O   0  0  0  0  0
    4.7223    1.7285   -0.3000 N   0  0  0  0  0
    5.5513    0.6315   -0.8645 C   0  0  0  0  0
    5.3965    0.5617   -2.3782 C   0  0  0  0  0
    5.5993    1.9010   -3.0952 C   0  0  0  0  0
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    6.7802    2.0368   -4.0111 C   0  0  0  0  0
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    5.8795   -0.1769   -6.0846 C   0  0  0  0  0
    5.4816   -1.3734   -6.6991 C   0  0  0  0  0
    4.1627   -1.8455   -6.6059 C   0  0  0  0  0
    3.2583   -1.0653   -5.8710 C   0  0  0  0  0
    3.6610    0.1258   -5.2507 C   0  0  0  0  0
    3.7506   -3.1136   -7.2486 C   0  0  0  0  0
    4.5827   -4.2484   -7.2218 C   0  0  0  0  0
    4.2060   -5.4474   -7.8349 C   0  0  0  0  0
    2.9777   -5.5424   -8.4833 C   0  0  0  0  0
    2.1260   -4.4371   -8.5188 C   0  0  0  0  0
    2.5140   -3.2340   -7.9102 C   0  0  0  0  0
    0.8543   -4.5333   -9.1771 C   0  0  0  0  0
   -0.1729   -4.6118   -9.7069 N   0  0  0  0  0
    4.8587    3.1895   -5.3427 C   0  0  0  0  0
    5.1388    4.4211   -4.9640 N   0  0  0  0  0
    4.4052    5.2418   -5.7806 C   0  0  0  0  0
    3.6891    4.5014   -6.7130 C   0  0  0  0  0
    4.0104    3.1994   -6.4246 N   0  0  0  0  0
    2.8582    5.0771   -7.6787 C   0  0  0  0  0
    2.7638    6.4824   -7.6818 C   0  0  0  0  0
    3.4741    7.2305   -6.7400 C   0  0  0  0  0
    4.2982    6.6366   -5.7820 C   0  0  0  0  0
    3.3720    8.5672   -6.7477 F   0  0  0  0  0
    1.9186    7.2090   -8.6889 C   0  0  0  0  0
    0.9443    7.9701   -8.1200 F   0  0  0  0  0
    2.6427    8.0433   -9.4845 F   0  0  0  0  0
    1.2692    6.3657   -9.5436 F   0  0  0  0  0
    0.4739    2.8359   -0.0281 H   0  0  0  0  0
    0.5095    3.3185    1.6729 H   0  0  0  0  0
    0.5447    1.5996    1.2326 H   0  0  0  0  0
    2.7181    3.6409    0.5462 H   0  0  0  0  0
    2.7616    1.3995    2.6539 H   0  0  0  0  0
    2.6583    3.1329    3.0036 H   0  0  0  0  0
    4.1163    2.4640    2.2613 H   0  0  0  0  0
    5.2869   -0.3248   -0.4008 H   0  0  0  0  0
    6.6006    0.8131   -0.5994 H   0  0  0  0  0
    6.1028   -0.1872   -2.7580 H   0  0  0  0  0
    4.3939    0.1852   -2.6018 H   0  0  0  0  0
    5.7342    4.0108   -2.6071 H   0  0  0  0  0
    4.1031    3.3662   -2.6060 H   0  0  0  0  0
    6.2792    3.1201   -0.4980 H   0  0  0  0  0
    4.7124    3.8620   -0.3264 H   0  0  0  0  0
    7.4803    1.2123   -4.0823 H   0  0  0  0  0
    7.2805    2.9989   -4.0838 H   0  0  0  0  0
    6.9147    0.1423   -6.1887 H   0  0  0  0  0
    6.2268   -1.9324   -7.2624 H   0  0  0  0  0
    2.2256   -1.3860   -5.7441 H   0  0  0  0  0
    2.9291    0.6868   -4.6671 H   0  0  0  0  0
    5.5403   -4.2147   -6.7044 H   0  0  0  0  0
    4.8714   -6.3071   -7.7995 H   0  0  0  0  0
    2.6904   -6.4804   -8.9547 H   0  0  0  0  0
    1.8430   -2.3774   -7.9642 H   0  0  0  0  0
    3.6598    2.3791   -6.8973 H   0  0  0  0  0
    2.3132    4.4685   -8.3952 H   0  0  0  0  0
    4.8384    7.2385   -5.0617 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 29 33  1  0  0  0
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 31 37  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 39  1  0  0  0
 36 37  2  0  0  0
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 39 42  1  0  0  0
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 39 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208688

>  <PubChem CID>
11635715

>  <Formula>
C31H28F4N4O2S

>  <Molecular Weight>
596.645000

>  <IUPAC Name>
3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)S(=O)(=O)N1CCC2(CC1)CC2(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C5=NC6=C(N5)C=C(C(=C6)F)C(F)(F)F

>  <Isomeric SMILES>
CC(C)S(=O)(=O)N1CCC2(CC1)CC2(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C5=NC6=C(N5)C=C(C(=C6)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C31H28F4N4O2S/c1-19(2)42(40,41)39-12-10-29(11-13-39)18-30(29,23-8-6-21(7-9-23)22-5-3-4-20(14-22)17-36)28-37-26-15-24(31(33,34)35)25(32)16-27(26)38-28/h3-9,14-16,19H,10-13,18H2,1-2H3,(H,37,38)

>  <InChI Key>
HKIMHHCVNCTDQD-UHFFFAOYSA-N

