
 CHEMBL226065

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.8563   -0.3331   -1.0658 C   0  0  0  0  0
    1.9040   -0.3430    0.0585 C   0  0  0  0  0
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    0.6429   -4.5430    1.2000 C   0  0  0  0  0
    1.2477   -3.2860    1.2795 C   0  0  0  0  0
    2.0743   -2.8850    0.2391 C   0  0  0  0  0
    4.4341    2.3507    1.0223 C   0  0  0  0  0
    3.5100    3.5640    1.2264 C   0  0  0  0  0
    4.3831    4.6929    1.7762 C   0  0  0  0  0
    5.7553    4.0814    2.0596 C   0  0  0  0  0
    5.4962    2.5739    2.1134 C   0  0  0  0  0
    6.7688    4.4056    0.9652 C   0  0  0  0  0
    6.4471    4.6643   -0.1905 O   0  0  0  0  0
    8.0798    4.3072    1.3749 N   0  0  0  0  0
    9.1770    4.5642    0.4705 C   0  0  0  0  0
    9.5908    6.0159    0.4821 C   0  0  0  0  0
    8.9600    6.9378   -0.3682 C   0  0  0  0  0
    9.3395    8.2885   -0.3850 C   0  0  0  0  0
   10.3626    8.7161    0.4776 C   0  0  0  0  0
   10.9985    7.8168    1.3479 C   0  0  0  0  0
   10.6002    6.4690    1.3436 C   0  0  0  0  0
   12.1009    8.2724    2.2753 C   0  0  0  0  0
   11.8042    8.0421    3.5842 F   0  0  0  0  0
   13.2760    7.6265    2.0392 F   0  0  0  0  0
   12.3785    9.6020    2.1820 F   0  0  0  0  0
    8.6746    9.2786   -1.3134 C   0  0  0  0  0
    8.0770   10.2994   -0.6382 F   0  0  0  0  0
    9.5650    9.8653   -2.1616 F   0  0  0  0  0
    7.7098    8.7346   -2.1035 F   0  0  0  0  0
    0.1989    0.5377   -0.9655 H   0  0  0  0  0
    0.2202   -1.2228   -1.0312 H   0  0  0  0  0
    1.3209   -0.2801   -2.0557 H   0  0  0  0  0
    1.3446   -0.3349    1.0059 H   0  0  0  0  0
    2.0125    1.7897    0.0759 H   0  0  0  0  0
    3.2196    1.0541   -0.9745 H   0  0  0  0  0
    5.3278   -0.0428    1.9042 H   0  0  0  0  0
    5.2546   -0.0584    0.1430 H   0  0  0  0  0
    3.4278   -1.4827    2.1439 H   0  0  0  0  0
    4.6302   -2.2389    1.1161 H   0  0  0  0  0
    4.1375   -1.1512   -1.8038 H   0  0  0  0  0
    3.5137   -3.4906   -2.7370 H   0  0  0  0  0
    1.8724   -5.6146   -1.8051 H   0  0  0  0  0
    0.3856   -6.3521    0.0490 H   0  0  0  0  0
   -0.0121   -4.8778    2.0009 H   0  0  0  0  0
    1.0669   -2.6415    2.1337 H   0  0  0  0  0
    4.9213    2.4378    0.0408 H   0  0  0  0  0
    2.7174    3.3393    1.9516 H   0  0  0  0  0
    3.0242    3.8650    0.2918 H   0  0  0  0  0
    4.4248    5.5390    1.0825 H   0  0  0  0  0
    3.9396    5.0674    2.7068 H   0  0  0  0  0
    6.1471    4.4520    3.0139 H   0  0  0  0  0
    6.4030    1.9877    1.9322 H   0  0  0  0  0
    5.0993    2.3003    3.0994 H   0  0  0  0  0
    8.2833    4.2274    2.3616 H   0  0  0  0  0
    8.9078    4.2561   -0.5466 H   0  0  0  0  0
   10.0139    3.9306    0.7850 H   0  0  0  0  0
    8.1617    6.5937   -1.0294 H   0  0  0  0  0
   10.6647    9.7651    0.4668 H   0  0  0  0  0
   11.0940    5.7664    2.0151 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
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  6 48  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
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  9 50  1  0  0  0
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 30 68  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL226065

>  <PubChem CID>
44423283

>  <Formula>
C29H30F6N2O

>  <Molecular Weight>
536.562000

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

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C29H30F6N2O/c1-18-17-37(11-10-27(18)9-8-20-4-2-3-5-25(20)27)24-7-6-21(14-24)26(38)36-16-19-12-22(28(30,31)32)15-23(13-19)29(33,34)35/h2-5,8-9,12-13,15,18,21,24H,6-7,10-11,14,16-17H2,1H3,(H,36,38)/t18-,21-,24+,27-/m0/s1

>  <InChI Key>
MGXIAUQCPAQVBR-APPMPJGRSA-N

