
 CHEMBL231150

 90 95  0  0  0  0  0  0  0  0999 V2000
    2.3757    6.0827    3.7071 C   0  0  0  0  0
    3.8363    5.8814    4.1356 C   0  0  0  0  0
    4.7228    5.7603    2.8790 C   0  0  0  0  0
    6.1565    5.5952    3.1694 N   0  0  0  0  0
    6.4231    4.5191    4.1393 C   0  0  0  0  0
    5.5743    4.6208    5.4049 C   0  0  0  0  0
    4.0733    4.6749    5.0742 C   0  0  0  0  0
    3.5905    3.3395    4.4950 C   0  0  0  0  0
    2.6963    2.7148    5.2742 C   0  0  0  0  0
    2.4710    3.5476    6.4385 C   0  0  0  0  0
    1.6371    3.3181    7.5178 C   0  0  0  0  0
    1.5822    4.2835    8.5247 C   0  0  0  0  0
    2.3532    5.4545    8.4363 C   0  0  0  0  0
    3.1965    5.6764    7.3436 C   0  0  0  0  0
    3.2504    4.7116    6.3486 C   0  0  0  0  0
    6.9354    5.3219    1.9381 C   0  0  0  0  0
    6.9430    6.5002    0.9567 C   0  0  0  0  0
    7.7193    6.2031   -0.3410 C   0  0  0  0  0
    7.4744    7.2615   -1.3956 C   0  0  0  0  0
    7.0874    8.5797   -1.2153 C   0  0  0  0  0
    6.8788    9.3495   -2.7333 S   0  0  0  0  0
    7.3825    7.9162   -3.5042 C   0  0  0  0  0
    7.6681    6.9050   -2.7257 N   0  0  0  0  0
    7.4105    7.9974   -4.8667 N   0  0  0  0  0
    7.8901    6.9651   -5.6519 C   0  0  0  0  0
    8.4172    5.9376   -5.2366 O   0  0  0  0  0
    7.6898    7.2254   -7.1555 C   0  0  0  0  0
    9.0352    6.9449   -7.8406 C   0  0  0  0  0
    6.5044    6.4543   -7.7390 C   0  0  0  0  0
    6.4820    6.0495   -9.0852 C   0  0  0  0  0
    5.3844    5.3673   -9.6196 C   0  0  0  0  0
    4.2778    5.0906   -8.8245 C   0  0  0  0  0
    4.2644    5.5045   -7.4974 C   0  0  0  0  0
    5.3617    6.1861   -6.9626 C   0  0  0  0  0
    9.2271    6.0522   -0.1111 C   0  0  0  0  0
    9.7649    6.2345    0.9777 O   0  0  0  0  0
    9.9376    5.6716   -1.2332 N   0  0  0  0  0
   11.3784    5.5687   -1.2198 C   0  0  0  0  0
   12.1118    6.8901   -1.3389 C   0  0  0  0  0
   11.4551    8.1173   -1.5159 C   0  0  0  0  0
   12.1617    9.3282   -1.5680 C   0  0  0  0  0
   13.5611    9.3017   -1.4724 C   0  0  0  0  0
   14.2495    8.0891   -1.3167 C   0  0  0  0  0
   13.5134    6.8935   -1.2489 C   0  0  0  0  0
   15.7563    8.0519   -1.2178 C   0  0  0  0  0
   16.1914    7.4740   -0.0647 F   0  0  0  0  0
   16.3239    7.3406   -2.2309 F   0  0  0  0  0
   16.3341    9.2849   -1.2595 F   0  0  0  0  0
   11.4333   10.6421   -1.7150 C   0  0  0  0  0
   11.7101   11.5096   -0.7024 F   0  0  0  0  0
   11.7660   11.2921   -2.8650 F   0  0  0  0  0
   10.0762   10.5204   -1.7398 F   0  0  0  0  0
    2.2837    6.9793    3.0833 H   0  0  0  0  0
    1.7190    6.2236    4.5708 H   0  0  0  0  0
    2.0015    5.2360    3.1232 H   0  0  0  0  0
    4.1339    6.7980    4.6669 H   0  0  0  0  0
    4.5820    6.6843    2.3065 H   0  0  0  0  0
    4.3635    4.9380    2.2470 H   0  0  0  0  0
    7.4772    4.5658    4.4416 H   0  0  0  0  0
    6.2735    3.5350    3.6774 H   0  0  0  0  0
    5.8704    5.5210    5.9622 H   0  0  0  0  0
    5.8051    3.7707    6.0609 H   0  0  0  0  0
    3.9414    2.9374    3.5542 H   0  0  0  0  0
    2.2163    1.7678    5.0892 H   0  0  0  0  0
    1.0423    2.4135    7.5839 H   0  0  0  0  0
    0.9366    4.1270    9.3854 H   0  0  0  0  0
    2.2938    6.1951    9.2304 H   0  0  0  0  0
    3.7920    6.5814    7.2826 H   0  0  0  0  0
    6.5492    4.4243    1.4369 H   0  0  0  0  0
    7.9688    5.0995    2.2256 H   0  0  0  0  0
    7.3571    7.3838    1.4593 H   0  0  0  0  0
    5.9122    6.7447    0.6749 H   0  0  0  0  0
    7.3594    5.2447   -0.7414 H   0  0  0  0  0
    6.8977    9.1106   -0.2927 H   0  0  0  0  0
    7.0750    8.8571   -5.2747 H   0  0  0  0  0
    7.4707    8.2911   -7.3040 H   0  0  0  0  0
    9.2537    5.8713   -7.8751 H   0  0  0  0  0
    9.8566    7.4330   -7.3032 H   0  0  0  0  0
    9.0504    7.3287   -8.8660 H   0  0  0  0  0
    7.3192    6.2498   -9.7486 H   0  0  0  0  0
    5.3978    5.0504  -10.6594 H   0  0  0  0  0
    3.4282    4.5540   -9.2381 H   0  0  0  0  0
    3.4009    5.2928   -6.8717 H   0  0  0  0  0
    5.3034    6.4856   -5.9187 H   0  0  0  0  0
    9.4641    5.7209   -2.1363 H   0  0  0  0  0
   11.6587    4.9254   -2.0607 H   0  0  0  0  0
   11.6782    5.0764   -0.2866 H   0  0  0  0  0
   10.3703    8.1457   -1.5954 H   0  0  0  0  0
   14.1171   10.2396   -1.5141 H   0  0  0  0  0
   14.0442    5.9503   -1.1113 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 56  1  0  0  0
  3  4  1  0  0  0
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  4 16  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
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  6 62  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 63  1  0  0  0
  9 10  1  0  0  0
  9 64  1  0  0  0
 10 11  2  0  0  0
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 45 48  1  0  0  0
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 49 52  1  0  0  0
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 49 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL231150

>  <PubChem CID>
44425321

>  <Formula>
C39H38F6N4O2S

>  <Molecular Weight>
740.809000

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

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

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

>  <InChI Std. ID>
InChI=1S/C39H38F6N4O2S/c1-24-22-49(17-15-37(24)14-12-28-10-6-7-11-32(28)37)16-13-31(33-23-52-36(47-33)48-34(50)25(2)27-8-4-3-5-9-27)35(51)46-21-26-18-29(38(40,41)42)20-30(19-26)39(43,44)45/h3-12,14,18-20,23-25,31H,13,15-17,21-22H2,1-2H3,(H,46,51)(H,47,48,50)/t24-,25?,31?,37+/m0/s1

>  <InChI Key>
JWKLHPJIQARGDH-NYQRLVHPSA-N

