
 CHEMBL230832

 75 79  0  0  0  0  0  0  0  0999 V2000
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    4.0867    2.5404    2.6446 H   0  0  0  0  0
    4.7841    6.1026    3.2872 H   0  0  0  0  0
    5.1143    4.5991    4.1603 H   0  0  0  0  0
    1.7029    5.5644    5.6443 H   0  0  0  0  0
    2.9016    6.7499    5.0886 H   0  0  0  0  0
    3.4279    5.2603    5.9238 H   0  0  0  0  0
    6.7506    3.8961    0.0170 H   0  0  0  0  0
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    7.8755    5.0210   -1.9606 H   0  0  0  0  0
   10.2995    2.0990   -3.9913 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL230832

>  <PubChem CID>
44425641

>  <Formula>
C31H34F6N2OS

>  <Molecular Weight>
596.676000

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

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C31H34F6N2OS/c1-20-18-39(12-11-29(20)10-7-22-5-3-4-6-26(22)29)25-8-9-28(16-25,19-41-2)27(40)38-17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h3-7,10,13-15,20,25H,8-9,11-12,16-19H2,1-2H3,(H,38,40)/t20-,25+,28-,29+/m0/s1

>  <InChI Key>
QSNHVAXPYDEWER-DAORKYKSSA-N

