
 CHEMBL231246

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.5120   -0.6383   -1.8122 C   0  0  0  0  0
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    3.2939    5.4967    3.7246 S   0  0  0  0  0
    3.6045    6.3610    5.2821 C   0  0  0  0  0
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    8.4234    7.4662   -1.5770 C   0  0  0  0  0
    8.4134    8.5559   -3.6663 F   0  0  0  0  0
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    8.5054    3.4234   -4.5090 F   0  0  0  0  0
   10.6146    3.9092   -4.3066 F   0  0  0  0  0
    9.6210    2.7258   -2.7784 F   0  0  0  0  0
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    3.7047    0.9081   -1.2664 H   0  0  0  0  0
    4.7439    0.4864    2.3281 H   0  0  0  0  0
    5.2883    0.1305    0.6905 H   0  0  0  0  0
    2.8732   -0.9959    2.1919 H   0  0  0  0  0
    4.3528   -1.8538    1.8037 H   0  0  0  0  0
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    4.6857   -3.7978   -1.9091 H   0  0  0  0  0
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    0.6993   -2.3704    1.6281 H   0  0  0  0  0
    5.0957    2.4871   -0.0260 H   0  0  0  0  0
    2.5096    3.8416    0.9329 H   0  0  0  0  0
    3.1215    3.7959   -0.7301 H   0  0  0  0  0
    4.8990    5.2284   -0.2693 H   0  0  0  0  0
    3.7078    5.8957    0.8342 H   0  0  0  0  0
    5.7491    2.4894    2.3349 H   0  0  0  0  0
    4.1343    2.9522    2.8361 H   0  0  0  0  0
    5.3407    6.4384    2.9533 H   0  0  0  0  0
    5.6428    4.9810    3.8985 H   0  0  0  0  0
    2.6618    6.4709    5.8249 H   0  0  0  0  0
    4.0125    7.3559    5.0876 H   0  0  0  0  0
    4.2988    5.7908    5.9048 H   0  0  0  0  0
    6.3778    6.7174    0.8987 H   0  0  0  0  0
    9.1430    5.6215    1.1436 H   0  0  0  0  0
    8.6724    7.3162    1.0660 H   0  0  0  0  0
    9.0520    4.1880   -0.9077 H   0  0  0  0  0
    9.0350    6.2664   -4.6963 H   0  0  0  0  0
    8.1673    8.4093   -1.1030 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL231246

>  <PubChem CID>
44425653

>  <Formula>
C30H34F4N2OS

>  <Molecular Weight>
546.669000

>  <IUPAC Name>
(1R,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)C4CCC(C4)(CSC)C(=O)NCC5=CC(=CC(=C5)F)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@]12C=CC3=CC=CC=C23)[C@@H]4CC[C@](C4)(CSC)C(=O)NCC5=CC(=CC(=C5)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C30H34F4N2OS/c1-20-18-36(12-11-29(20)10-7-22-5-3-4-6-26(22)29)25-8-9-28(16-25,19-38-2)27(37)35-17-21-13-23(30(32,33)34)15-24(31)14-21/h3-7,10,13-15,20,25H,8-9,11-12,16-19H2,1-2H3,(H,35,37)/t20-,25+,28-,29+/m0/s1

>  <InChI Key>
CBXVNXOAKIFVRY-DAORKYKSSA-N

