
 CHEMBL397717

 88 94  0  0  0  0  0  0  0  0999 V2000
   12.3748   -0.5940    3.8141 C   0  0  0  0  0
   11.1693   -0.8116    2.8858 C   0  0  0  0  0
   10.1933    0.3651    3.0446 C   0  0  0  0  0
    9.0631    0.2847    2.1045 N   0  0  0  0  0
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    9.2098   -2.2099    2.1482 C   0  0  0  0  0
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   10.0403   -2.4293    4.5376 C   0  0  0  0  0
   10.6489   -3.5055    5.0595 C   0  0  0  0  0
   11.4855   -4.0861    4.0267 C   0  0  0  0  0
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   12.0475   -3.7083    1.6971 C   0  0  0  0  0
   11.3543   -3.3452    2.8433 C   0  0  0  0  0
    8.1424    1.4328    2.2481 C   0  0  0  0  0
    8.8147    2.7896    1.9815 C   0  0  0  0  0
    7.8531    3.9803    2.0950 C   0  0  0  0  0
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    6.6064    4.2903    5.9200 S   0  0  0  0  0
    5.4930    4.7286    4.7074 C   0  0  0  0  0
    5.8994    4.5997    3.4739 N   0  0  0  0  0
    4.2978    5.1824    5.1712 N   0  0  0  0  0
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    2.3023    6.1293    5.0605 O   0  0  0  0  0
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   12.4937    6.2247   -4.0314 C   0  0  0  0  0
   11.6075    5.5264   -4.7937 F   0  0  0  0  0
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   15.1681    5.6176    0.5892 F   0  0  0  0  0
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   12.8621    0.3609    3.5862 H   0  0  0  0  0
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    7.5237   -1.0432    1.5412 H   0  0  0  0  0
    7.8242   -0.9885    3.2767 H   0  0  0  0  0
    9.5376   -2.2779    1.1015 H   0  0  0  0  0
    8.6098   -3.1108    2.3352 H   0  0  0  0  0
    9.3531   -1.8052    5.0923 H   0  0  0  0  0
   10.5510   -3.8930    6.0607 H   0  0  0  0  0
   12.4399   -5.7444    5.0183 H   0  0  0  0  0
   13.7061   -6.4025    2.9797 H   0  0  0  0  0
   13.4494   -5.1211    0.8739 H   0  0  0  0  0
   11.9511   -3.1394    0.7781 H   0  0  0  0  0
    7.6890    1.4191    3.2463 H   0  0  0  0  0
    7.3250    1.3195    1.5239 H   0  0  0  0  0
    9.2592    2.7748    0.9772 H   0  0  0  0  0
    9.6435    2.9587    2.6779 H   0  0  0  0  0
    7.0517    3.8553    1.3546 H   0  0  0  0  0
    8.7496    3.5810    4.9533 H   0  0  0  0  0
    4.1910    5.2825    6.1702 H   0  0  0  0  0
    3.9710    4.7748    2.4512 H   0  0  0  0  0
    3.9487    6.9113    1.2700 H   0  0  0  0  0
    3.1052    7.7228    2.6027 H   0  0  0  0  0
    0.7476    7.4331    0.0555 H   0  0  0  0  0
   -1.1044    5.7550   -0.0311 H   0  0  0  0  0
   -1.0104    3.7115    1.3725 H   0  0  0  0  0
    0.9435    3.3082    2.8798 H   0  0  0  0  0
    8.2122    4.9580   -0.2665 H   0  0  0  0  0
    9.5208    7.4659    0.7025 H   0  0  0  0  0
    8.7541    7.1850   -0.8619 H   0  0  0  0  0
   11.5212    5.7223    1.2629 H   0  0  0  0  0
   14.1841    5.2587   -2.0877 H   0  0  0  0  0
   10.2187    6.8319   -2.6908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL397717

>  <PubChem CID>
44425322

>  <Formula>
C39H36F6N4O2S

>  <Molecular Weight>
738.793000

>  <IUPAC Name>
N-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-oxobutan-2-yl]-1,3-thiazol-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)CCC(C4=CSC(=N4)NC(=O)C5CC6=CC=CC=C56)C(=O)NCC7=CC(=CC(=C7)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)C5CC6=CC=CC=C56)C(=O)NCC7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C39H36F6N4O2S/c1-23-21-49(15-13-37(23)12-10-25-6-3-5-9-32(25)37)14-11-30(33-22-52-36(47-33)48-35(51)31-18-26-7-2-4-8-29(26)31)34(50)46-20-24-16-27(38(40,41)42)19-28(17-24)39(43,44)45/h2-10,12,16-17,19,22-23,30-31H,11,13-15,18,20-21H2,1H3,(H,46,50)(H,47,48,51)/t23-,30?,31?,37+/m0/s1

>  <InChI Key>
RLNPOKFCWGHIDM-NRUNXBEZSA-N

