
 CHEMBL231340

 86 91  0  0  0  0  0  0  0  0999 V2000
    5.6272   -3.2122    3.3548 C   0  0  0  0  0
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    7.8049    4.1220    6.5943 S   0  0  0  0  0
    8.1478    5.0802    5.2305 C   0  0  0  0  0
    8.7111    4.4770    4.2161 N   0  0  0  0  0
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    8.9888    8.2077    1.1089 N   0  0  0  0  0
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   16.2399    4.9441   -0.8089 C   0  0  0  0  0
   16.5463    6.1706   -0.3019 F   0  0  0  0  0
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    5.0338   -2.8543    2.5074 H   0  0  0  0  0
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    6.9697   -1.2654    1.9606 H   0  0  0  0  0
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    6.7836   -2.9023    0.0853 H   0  0  0  0  0
    5.6253   -5.0863   -0.6991 H   0  0  0  0  0
    5.4865   -7.7279    0.3378 H   0  0  0  0  0
    6.2170   -9.2054    2.2025 H   0  0  0  0  0
    7.6483   -8.3177    4.0210 H   0  0  0  0  0
    8.3782   -5.9407    4.0056 H   0  0  0  0  0
    8.8181    0.3133    1.5221 H   0  0  0  0  0
   10.4214   -0.0473    2.1572 H   0  0  0  0  0
    9.6059    0.3457    4.4929 H   0  0  0  0  0
    8.0120    0.7538    3.8565 H   0  0  0  0  0
    9.0577    2.5816    2.4744 H   0  0  0  0  0
    8.5697    1.8119    6.2794 H   0  0  0  0  0
    7.2858    6.6667    6.1789 H   0  0  0  0  0
    8.4399    6.3573    2.6357 H   0  0  0  0  0
    9.9131    6.6218    3.6078 H   0  0  0  0  0
   10.3558    9.3476    3.9931 H   0  0  0  0  0
   10.9697   11.2365    2.5045 H   0  0  0  0  0
   10.2807   11.1688    0.1032 H   0  0  0  0  0
    9.0129    9.1774   -0.7103 H   0  0  0  0  0
   10.6313    4.4128    2.8199 H   0  0  0  0  0
   13.3987    3.4091    3.2252 H   0  0  0  0  0
   12.8497    5.0963    3.0910 H   0  0  0  0  0
   11.1931    3.4617    0.4316 H   0  0  0  0  0
   14.2210    4.2043   -2.5258 H   0  0  0  0  0
   15.1256    4.7358    1.6520 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
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  2  7  1  0  0  0
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 48 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL231340

>  <PubChem CID>
44425319

>  <Formula>
C37H35F6N5O2S

>  <Molecular Weight>
727.770000

>  <IUPAC Name>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-2-[2-[(2-pyridin-2-ylacetyl)amino]-1,3-thiazol-4-yl]butanamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)CCC(C4=CSC(=N4)NC(=O)CC5=CC=CC=N5)C(=O)NCC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@]12C=CC3=CC=CC=C23)CCC(C4=CSC(=N4)NC(=O)CC5=CC=CC=N5)C(=O)NCC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C37H35F6N5O2S/c1-23-21-48(15-12-35(23)11-9-25-6-2-3-8-30(25)35)14-10-29(31-22-51-34(46-31)47-32(49)19-28-7-4-5-13-44-28)33(50)45-20-24-16-26(36(38,39)40)18-27(17-24)37(41,42)43/h2-9,11,13,16-18,22-23,29H,10,12,14-15,19-21H2,1H3,(H,45,50)(H,46,47,49)/t23-,29?,35+/m0/s1

>  <InChI Key>
AAMCCXZHVCUGJS-KEHMHDMQSA-N

