
 CHEMBL438128

 87 92  0  0  0  0  0  0  0  0999 V2000
    2.3814    4.2234    5.7636 C   0  0  0  0  0
    3.7698    4.4351    5.1451 C   0  0  0  0  0
    3.8499    3.7082    3.7891 C   0  0  0  0  0
    5.1255    3.9730    3.1015 N   0  0  0  0  0
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    6.2723    4.2596    5.2940 C   0  0  0  0  0
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    4.8689    2.5748    6.5541 C   0  0  0  0  0
    4.8124    2.4791    7.8906 C   0  0  0  0  0
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    4.8160    5.6025   10.0209 C   0  0  0  0  0
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    5.1910    3.2773    1.8045 C   0  0  0  0  0
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    1.1497    7.4845    3.1937 N   0  0  0  0  0
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    4.6092    4.2341   -6.5061 F   0  0  0  0  0
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    9.6971    3.6250   -4.2693 C   0  0  0  0  0
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    7.2049    3.8479    3.4183 H   0  0  0  0  0
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    6.4307    5.3364    5.1437 H   0  0  0  0  0
    7.1340    3.9059    5.8761 H   0  0  0  0  0
    4.8551    1.7180    5.8941 H   0  0  0  0  0
    4.7467    1.5789    8.4795 H   0  0  0  0  0
    4.6929    3.5116   10.5575 H   0  0  0  0  0
    4.7552    5.9500   11.0494 H   0  0  0  0  0
    4.9526    7.5972    9.2084 H   0  0  0  0  0
    5.0767    6.8369    6.8416 H   0  0  0  0  0
    5.0123    2.2033    1.9567 H   0  0  0  0  0
    6.2091    3.3413    1.4076 H   0  0  0  0  0
    3.1891    3.5438    1.0282 H   0  0  0  0  0
    4.3930    3.1305   -0.1643 H   0  0  0  0  0
    3.5599    5.3097   -0.5539 H   0  0  0  0  0
    5.7323    7.2289    2.0069 H   0  0  0  0  0
    1.2121    8.2014    3.8992 H   0  0  0  0  0
   -1.9401    7.7111    3.0296 H   0  0  0  0  0
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    4.6316    6.9359   -1.6121 H   0  0  0  0  0
    7.5565    7.1315   -1.3798 H   0  0  0  0  0
    6.4901    8.0790   -2.4192 H   0  0  0  0  0
    8.8056    5.3554   -2.3337 H   0  0  0  0  0
    7.8413    3.8282   -6.2448 H   0  0  0  0  0
    5.2860    6.7542   -4.3805 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
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 48 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL438128

>  <PubChem CID>
44425317

>  <Formula>
C38H36F6N4O2S

>  <Molecular Weight>
726.782000

>  <IUPAC Name>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-2-[2-[(2-phenylacetyl)amino]-1,3-thiazol-4-yl]butanamide

>  <XlogP>
8.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)CCC(C4=CSC(=N4)NC(=O)CC5=CC=CC=C5)C(=O)NCC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@]12C=CC3=CC=CC=C23)CCC(C4=CSC(=N4)NC(=O)CC5=CC=CC=C5)C(=O)NCC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C38H36F6N4O2S/c1-24-22-48(16-14-36(24)13-11-27-9-5-6-10-31(27)36)15-12-30(32-23-51-35(46-32)47-33(49)19-25-7-3-2-4-8-25)34(50)45-21-26-17-28(37(39,40)41)20-29(18-26)38(42,43)44/h2-11,13,17-18,20,23-24,30H,12,14-16,19,21-22H2,1H3,(H,45,50)(H,46,47,49)/t24-,30?,36+/m0/s1

>  <InChI Key>
UXWASFWFYFPAIK-ZDOBVXEZSA-N

