
 CHEMBL398001

 86 90  0  0  0  0  0  0  0  0999 V2000
    0.2281    1.6520   -3.5266 C   0  0  0  0  0
    1.0667    1.8493   -2.2737 C   0  0  0  0  0
    2.3018    2.7058   -2.5526 C   0  0  0  0  0
    3.1403    2.9016   -1.2874 C   0  0  0  0  0
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    6.2733    6.1426   -0.9772 C   0  0  0  0  0
    7.4053    6.9539   -0.3622 C   0  0  0  0  0
    7.5069    6.3615    1.0454 C   0  0  0  0  0
    7.3677    4.8488    0.7850 C   0  0  0  0  0
    8.7209    6.7289    1.8059 N   0  0  0  0  0
    8.7181    6.0843    3.1299 C   0  0  0  0  0
    9.8653    6.5205    4.0389 C   0  0  0  0  0
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   11.2236    8.3785    4.9949 C   0  0  0  0  0
   10.9626    8.9995    6.1554 C   0  0  0  0  0
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    7.6752    4.4222   -2.6962 O   0  0  0  0  0
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   13.7323   -1.0633   -1.3368 F   0  0  0  0  0
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   -0.6440    1.0289   -3.3044 H   0  0  0  0  0
    0.8070    1.1573   -4.3131 H   0  0  0  0  0
   -0.1297    2.6111   -3.9144 H   0  0  0  0  0
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    1.9926    3.6828   -2.9437 H   0  0  0  0  0
    2.9119    2.2262   -3.3279 H   0  0  0  0  0
    3.4305    1.9228   -0.8865 H   0  0  0  0  0
    2.5370    3.4007   -0.5196 H   0  0  0  0  0
    4.1027    4.7107   -1.9631 H   0  0  0  0  0
    4.9781    3.2303   -2.3561 H   0  0  0  0  0
    5.4804    2.9064    0.0983 H   0  0  0  0  0
    4.6510    4.4077    0.4578 H   0  0  0  0  0
    5.3192    6.4918   -0.5612 H   0  0  0  0  0
    6.2249    6.2829   -2.0610 H   0  0  0  0  0
    8.3352    6.8096   -0.9251 H   0  0  0  0  0
    7.1636    8.0213   -0.3562 H   0  0  0  0  0
    6.6209    6.6898    1.6104 H   0  0  0  0  0
    8.3639    4.3972    0.7004 H   0  0  0  0  0
    6.8678    4.3624    1.6315 H   0  0  0  0  0
    8.8175    4.9993    3.0026 H   0  0  0  0  0
    7.7624    6.2405    3.6406 H   0  0  0  0  0
   10.8034    6.1311    3.6168 H   0  0  0  0  0
    9.7477    6.0368    5.0176 H   0  0  0  0  0
   12.2190    8.1297    4.6524 H   0  0  0  0  0
   11.6742    9.3329    6.8927 H   0  0  0  0  0
    9.2856   10.1484    8.1560 H   0  0  0  0  0
    6.8068   10.2232    7.9541 H   0  0  0  0  0
    5.6885    9.2826    5.9535 H   0  0  0  0  0
    7.0000    8.2614    4.1432 H   0  0  0  0  0
   10.9589    8.3181    2.2954 H   0  0  0  0  0
    7.9326    8.6634    2.1976 H   0  0  0  0  0
    9.0727    8.5712    0.8697 H   0  0  0  0  0
    9.1953   10.6604    3.1672 H   0  0  0  0  0
   10.2122   10.5707    1.7260 H   0  0  0  0  0
   10.9613   10.5752    3.3203 H   0  0  0  0  0
    7.6020    2.3624   -0.2873 H   0  0  0  0  0
    9.1963    2.4605   -2.7852 H   0  0  0  0  0
    7.8820    1.2873   -2.6724 H   0  0  0  0  0
   11.3279    1.6869   -2.1486 H   0  0  0  0  0
   11.8009   -1.4992    0.7109 H   0  0  0  0  0
    7.8609   -0.0890   -0.3087 H   0  0  0  0  0
  1  2  1  0  0  0
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 41 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL398001

>  <PubChem CID>
44425638

>  <Formula>
C35H42F6N2O

>  <Molecular Weight>
620.724000

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

>  <XlogP>
9.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCC1(CCC(C1)N2CCC3(C=CC4=CC=CC=C43)C(C2)C)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CCCCCCC1(CCC(C1)N2CC[C@]3(C=CC4=CC=CC=C43)[C@H](C2)C)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C35H42F6N2O/c1-3-4-5-8-13-32(31(44)42-22-25-18-27(34(36,37)38)20-28(19-25)35(39,40)41)14-12-29(21-32)43-17-16-33(24(2)23-43)15-11-26-9-6-7-10-30(26)33/h6-7,9-11,15,18-20,24,29H,3-5,8,12-14,16-17,21-23H2,1-2H3,(H,42,44)/t24-,29?,32?,33+/m0/s1

>  <InChI Key>
PZTOZWZKJLRLIC-DQGLUBORSA-N

