
 CHEMBL231038

 74 78  0  0  0  0  0  0  0  0999 V2000
    2.1705    4.2683    1.2624 C   0  0  0  0  0
    3.5105    3.8978    0.6433 C   0  0  0  0  0
    3.9013    2.4559    0.9890 C   0  0  0  0  0
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    7.6070    1.8788    1.0370 C   0  0  0  0  0
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    5.6010    0.5518    0.8118 C   0  0  0  0  0
    7.8151   -0.6178    1.1308 N   0  0  0  0  0
    9.1777   -0.5323    1.6894 C   0  0  0  0  0
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    7.2520   -3.3192   -0.6654 C   0  0  0  0  0
    5.3054    2.1443   -1.1140 C   0  0  0  0  0
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    4.3644    1.3834   -1.7754 N   0  0  0  0  0
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    1.0589    2.8451   -4.5581 C   0  0  0  0  0
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    2.7822    4.5407   -4.5298 C   0  0  0  0  0
    3.6977    3.6327   -4.0127 C   0  0  0  0  0
    3.1646    5.8016   -4.7697 F   0  0  0  0  0
   -0.3618    2.4400   -4.8614 C   0  0  0  0  0
   -1.2738    3.1989   -4.1940 F   0  0  0  0  0
   -0.6668    2.5601   -6.1824 F   0  0  0  0  0
   -0.6393    1.1478   -4.5301 F   0  0  0  0  0
    1.8937    5.2899    0.9843 H   0  0  0  0  0
    2.2157    4.2143    2.3549 H   0  0  0  0  0
    1.3786    3.5959    0.9172 H   0  0  0  0  0
    4.2718    4.5979    1.0036 H   0  0  0  0  0
    3.4406    4.0223   -0.4429 H   0  0  0  0  0
    3.1149    1.7810    0.6296 H   0  0  0  0  0
    3.9112    2.3469    2.0817 H   0  0  0  0  0
    6.1891    3.0872    2.1065 H   0  0  0  0  0
    6.6475    3.7660    0.5403 H   0  0  0  0  0
    8.0172    1.8097    0.0220 H   0  0  0  0  0
    8.4067    2.2161    1.7037 H   0  0  0  0  0
    6.8456    0.5780    2.5707 H   0  0  0  0  0
    5.6017   -0.0967   -0.0728 H   0  0  0  0  0
    4.8608    0.1344    1.5048 H   0  0  0  0  0
    9.1559   -0.1337    2.7123 H   0  0  0  0  0
    9.7651    0.1732    1.0903 H   0  0  0  0  0
    9.7233   -2.3456    2.7092 H   0  0  0  0  0
   11.0009   -1.6921    1.6988 H   0  0  0  0  0
   10.0284   -4.8112    1.6776 H   0  0  0  0  0
   11.6233   -5.3856   -0.2898 H   0  0  0  0  0
   12.3558   -4.0653   -2.6774 H   0  0  0  0  0
   11.9830   -2.0340   -4.0659 H   0  0  0  0  0
   10.3846   -0.2892   -3.3241 H   0  0  0  0  0
    9.1423   -0.5384   -1.2026 H   0  0  0  0  0
    7.7301   -3.9502    1.2943 H   0  0  0  0  0
    6.1439   -1.9393    1.1933 H   0  0  0  0  0
    7.2544   -2.0884    2.5331 H   0  0  0  0  0
    7.7484   -4.1346   -1.2013 H   0  0  0  0  0
    7.2431   -2.4304   -1.3033 H   0  0  0  0  0
    6.2082   -3.6190   -0.5181 H   0  0  0  0  0
    3.6813    0.8581   -1.2484 H   0  0  0  0  0
    4.0204    0.3003   -3.4851 H   0  0  0  0  0
    5.2993    1.4994   -3.6454 H   0  0  0  0  0
    1.6733    0.9006   -3.8391 H   0  0  0  0  0
    0.7871    4.8977   -5.2161 H   0  0  0  0  0
    4.7120    3.9649   -3.8007 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL231038

>  <PubChem CID>
44425646

>  <Formula>
C31H36F4N2O

>  <Molecular Weight>
528.636000

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

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1(CCC(C1)N2CCC3(C=CC4=CC=CC=C43)C(C2)C)C(=O)NCC5=CC(=CC(=C5)F)C(F)(F)F

>  <Isomeric SMILES>
CCCC1(CCC(C1)N2CC[C@]3(C=CC4=CC=CC=C43)[C@H](C2)C)C(=O)NCC5=CC(=CC(=C5)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C31H36F4N2O/c1-3-10-29(28(38)36-19-22-15-24(31(33,34)35)17-25(32)16-22)11-9-26(18-29)37-14-13-30(21(2)20-37)12-8-23-6-4-5-7-27(23)30/h4-8,12,15-17,21,26H,3,9-11,13-14,18-20H2,1-2H3,(H,36,38)/t21-,26?,29?,30+/m0/s1

>  <InChI Key>
QVUCDCFWXARAJF-VXJMAOCXSA-N

