
 CHEMBL1234889

 62 66  0  0  0  0  0  0  0  0999 V2000
   -2.4939    0.9234    4.1319 C   0  0  0  0  0
   -2.7163    1.4750    2.7107 C   0  0  0  0  0
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   -0.3243   -2.3990    1.6161 N   0  0  0  0  0
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   -3.0227   -2.6130   -0.3457 C   0  0  0  0  0
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   -5.6594   -8.3145    0.1647 C   0  0  0  0  0
   -2.6203   -7.0053   -0.3315 C   0  0  0  0  0
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   -0.4482  -10.9355   -1.3347 N   0  0  0  0  0
   -1.1326   -9.6521   -1.5168 C   0  0  0  0  0
    0.8816   -2.4619    3.8065 C   0  0  0  0  0
    0.6257   -3.7610    4.1203 F   0  0  0  0  0
    2.1451   -2.4180    3.3030 F   0  0  0  0  0
    0.9230   -1.7870    4.9896 F   0  0  0  0  0
   -3.3450    0.2846    4.4009 H   0  0  0  0  0
   -2.4743    1.7476    4.8544 H   0  0  0  0  0
   -1.8902    2.1542    2.4627 H   0  0  0  0  0
   -3.6363    2.0702    2.6831 H   0  0  0  0  0
   -2.7093    0.7917    0.6517 H   0  0  0  0  0
   -3.7740   -0.1355    1.7228 H   0  0  0  0  0
   -1.2027   -0.4626    5.1803 H   0  0  0  0  0
   -0.3368    0.8003    4.2955 H   0  0  0  0  0
   -0.9122   -2.4928   -0.7957 H   0  0  0  0  0
   -1.7657   -0.9460   -0.8310 H   0  0  0  0  0
   -1.9990   -4.4292   -0.3185 H   0  0  0  0  0
   -8.0573   -5.3500    1.1633 H   0  0  0  0  0
   -8.1961   -5.9218   -0.5059 H   0  0  0  0  0
   -7.6032   -7.5802    1.9958 H   0  0  0  0  0
   -9.0059   -7.6973    0.9320 H   0  0  0  0  0
   -7.5180   -8.4422   -0.9428 H   0  0  0  0  0
   -7.4240   -9.5352    0.4370 H   0  0  0  0  0
   -5.1938   -8.8986   -0.6364 H   0  0  0  0  0
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   -2.6402  -10.6762    1.0170 H   0  0  0  0  0
   -0.9722  -10.5081    1.5748 H   0  0  0  0  0
   -0.5778  -12.3754    0.2171 H   0  0  0  0  0
   -2.0737  -12.1114   -0.6953 H   0  0  0  0  0
   -0.4558  -11.4795   -2.1963 H   0  0  0  0  0
   -0.5020   -8.9388   -2.0550 H   0  0  0  0  0
   -2.0561   -9.7965   -2.0916 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 13  1  0  0  0
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 13 14  1  0  0  0
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 14 18  1  0  0  0
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 15 23  1  0  0  0
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 20 21  1  0  0  0
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 23 24  2  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
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 28 29  1  0  0  0
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 29 30  1  0  0  0
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 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1234889

>  <PubChem CID>
46947824

>  <Formula>
C23H28F3N5O2S

>  <Molecular Weight>
495.565000

>  <IUPAC Name>
N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC2=C(C1)C(=NN2CC(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NC5CCNC5)C(F)(F)F

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=NN2CC(=O)NC3=C(C4=C(S3)CCCC4)C(=O)N[C@@H]5CCNC5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H28F3N5O2S/c24-23(25,26)20-14-5-1-3-7-16(14)31(30-20)12-18(32)29-22-19(15-6-2-4-8-17(15)34-22)21(33)28-13-9-10-27-11-13/h13,27H,1-12H2,(H,28,33)(H,29,32)/t13-/m1/s1

>  <InChI Key>
CFYCEUGQUDABFL-CYBMUJFWSA-N

