
 CHEMBL436796

 75 80  0  0  0  0  0  0  0  0999 V2000
    1.3515    9.2552    1.7952 C   0  0  0  0  0
    0.8468    7.8136    1.6248 C   0  0  0  0  0
    2.0073    6.9276    1.1278 C   0  0  0  0  0
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    4.4368    1.9187    0.7890 O   0  0  0  0  0
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    5.2637   -0.4865   -5.8363 C   0  0  0  0  0
    5.4144    0.3668   -6.8864 F   0  0  0  0  0
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    3.9575   -0.3932   -5.4636 F   0  0  0  0  0
    2.1925    9.2829    2.4975 H   0  0  0  0  0
    0.5734    9.9096    2.1995 H   0  0  0  0  0
    1.7005    9.6796    0.8484 H   0  0  0  0  0
    0.5644    7.4613    2.6282 H   0  0  0  0  0
    2.7866    6.9933    1.8945 H   0  0  0  0  0
    2.4275    7.3624    0.2146 H   0  0  0  0  0
    0.1172    4.2737    0.2002 H   0  0  0  0  0
    0.5954    5.5392   -0.9213 H   0  0  0  0  0
   -1.0587    5.8209    1.6223 H   0  0  0  0  0
   -1.6125    6.0122   -0.0313 H   0  0  0  0  0
    0.6288    7.9083   -1.3735 H   0  0  0  0  0
   -1.0843    9.7630   -1.9535 H   0  0  0  0  0
   -3.2476   10.9539   -0.5622 H   0  0  0  0  0
   -4.5251   10.9480    1.5730 H   0  0  0  0  0
   -3.9089    9.3902    3.3995 H   0  0  0  0  0
   -2.0077    7.8099    3.1253 H   0  0  0  0  0
    2.3842    3.6511    0.3749 H   0  0  0  0  0
    2.9335    6.0142   -1.3893 H   0  0  0  0  0
    2.7358    4.3121   -1.7616 H   0  0  0  0  0
    5.0445    4.3183   -1.9788 H   0  0  0  0  0
    5.1693    5.8659   -1.1547 H   0  0  0  0  0
    3.9236    4.0440    2.0944 H   0  0  0  0  0
    4.3085    5.6791    1.5596 H   0  0  0  0  0
    6.5209    5.7741    0.7615 H   0  0  0  0  0
    7.2870    4.4371   -0.0655 H   0  0  0  0  0
    6.1498    4.0850    2.7529 H   0  0  0  0  0
    8.5897    2.8170    1.2505 H   0  0  0  0  0
    7.9957    2.3815    2.9131 H   0  0  0  0  0
    8.3524    4.7638    3.6579 H   0  0  0  0  0
    8.9346    5.2003    1.9914 H   0  0  0  0  0
    6.6494    2.7642   -1.3147 H   0  0  0  0  0
    5.2604    0.1845   -0.7908 H   0  0  0  0  0
    6.9159    0.4233   -0.2410 H   0  0  0  0  0
    4.7134    0.1806   -3.2232 H   0  0  0  0  0
    7.9979   -0.5024   -5.9453 H   0  0  0  0  0
    8.7989    0.5252   -1.8739 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
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  4 16  1  0  0  0
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  9 10  1  0  0  0
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 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL436796

>  <PubChem CID>
44425648

>  <Formula>
C32H36F4N2O

>  <Molecular Weight>
540.647000

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

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)C4CCC(C4)(CC5CC5)C(=O)NCC6=CC(=CC(=C6)F)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@]12C=CC3=CC=CC=C23)C4CCC(C4)(CC5CC5)C(=O)NCC6=CC(=CC(=C6)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C32H36F4N2O/c1-21-20-38(13-12-31(21)11-8-24-4-2-3-5-28(24)31)27-9-10-30(18-27,17-22-6-7-22)29(39)37-19-23-14-25(32(34,35)36)16-26(33)15-23/h2-5,8,11,14-16,21-22,27H,6-7,9-10,12-13,17-20H2,1H3,(H,37,39)/t21-,27?,30?,31+/m0/s1

>  <InChI Key>
NHWLZHAUUGGYKT-SKDYKVSPSA-N

