
 CHEMBL1940544

 79 85  0  0  0  0  0  0  0  0999 V2000
    3.0294    9.2422   -5.6687 C   0  0  0  0  0
    4.0780    9.7262   -4.8349 O   0  0  0  0  0
    5.0900    8.8490   -4.5588 C   0  0  0  0  0
    5.2339    7.5726   -5.0870 C   0  0  0  0  0
    6.3196    6.7739   -4.7091 C   0  0  0  0  0
    7.2959    7.1998   -3.7850 C   0  0  0  0  0
    7.1275    8.5068   -3.2861 C   0  0  0  0  0
    6.0509    9.3178   -3.6649 C   0  0  0  0  0
    8.5038    6.2695   -3.3265 C   0  0  0  0  0
    9.0076    5.0699   -4.1897 C   0  0  0  0  0
   10.0054    6.0432   -4.8473 C   0  0  0  0  0
    9.9555    6.8506   -3.5355 C   0  0  0  0  0
    8.4392    5.8464   -1.9120 N   0  0  0  0  0
    7.1259    5.3495   -1.4513 C   0  0  0  0  0
    6.5262    4.1554   -2.2084 C   0  0  0  0  0
    7.3445    2.8688   -2.1246 C   0  0  0  0  0
    8.4164    2.8957   -1.0265 C   0  0  0  0  0
    7.9494    3.5690    0.2821 C   0  0  0  0  0
    7.2503    4.9358    0.0337 C   0  0  0  0  0
    7.1019    2.7125    1.2206 C   0  0  0  0  0
    7.1994    2.7835    2.6019 C   0  0  0  0  0
    6.1161    1.7408    3.4153 S   0  0  0  0  0
    5.4850    1.1663    1.9390 C   0  0  0  0  0
    6.0842    1.7682    0.8544 C   0  0  0  0  0
    9.0442    1.5187   -0.8199 C   0  0  0  0  0
    8.3955    0.4940   -1.0464 O   0  0  0  0  0
   10.3704    1.4554   -0.3694 N   0  0  0  0  0
   11.3220    2.5729   -0.5595 C   0  0  0  0  0
   12.6796    2.3839    0.1538 C   0  0  0  0  0
   13.2304    1.0540   -0.1311 N   0  0  0  0  0
   12.3174   -0.0204    0.2768 C   0  0  0  0  0
   10.9520    0.1046   -0.4110 C   0  0  0  0  0
   13.9021    0.9395   -1.3034 C   0  0  0  0  0
   14.9110    1.6667   -1.7394 N   0  0  0  0  0
   15.1806    1.1504   -2.9827 C   0  0  0  0  0
   14.2579    0.1651   -3.2856 C   0  0  0  0  0
   13.4561    0.0007   -2.1995 O   0  0  0  0  0
   14.1899   -0.5192   -4.4930 C   0  0  0  0  0
   15.1739   -0.1822   -5.4297 C   0  0  0  0  0
   16.1481    0.7751   -5.1340 C   0  0  0  0  0
   16.1739    1.4637   -3.9168 C   0  0  0  0  0
   17.0865    1.0454   -6.0511 F   0  0  0  0  0
    2.2836   10.0361   -5.7613 H   0  0  0  0  0
    2.5359    8.3725   -5.2215 H   0  0  0  0  0
    3.3994    9.0137   -6.6735 H   0  0  0  0  0
    4.5218    7.1585   -5.7933 H   0  0  0  0  0
    6.3921    5.7801   -5.1458 H   0  0  0  0  0
    7.8517    8.9028   -2.5760 H   0  0  0  0  0
    5.9578   10.3171   -3.2498 H   0  0  0  0  0
    8.2995    4.6045   -4.8792 H   0  0  0  0  0
    9.5230    4.2691   -3.6461 H   0  0  0  0  0
   10.9781    5.6201   -5.1108 H   0  0  0  0  0
    9.6015    6.5750   -5.7161 H   0  0  0  0  0
   10.7116    6.5279   -2.8074 H   0  0  0  0  0
   10.0440    7.9330   -3.6608 H   0  0  0  0  0
    8.7157    6.6034   -1.2848 H   0  0  0  0  0
    6.4088    6.1794   -1.4837 H   0  0  0  0  0
    6.3340    4.3922   -3.2565 H   0  0  0  0  0
    5.5337    3.9528   -1.7808 H   0  0  0  0  0
    6.6619    2.0199   -2.0249 H   0  0  0  0  0
    7.8405    2.6936   -3.0873 H   0  0  0  0  0
    9.2093    3.5189   -1.4476 H   0  0  0  0  0
    8.8648    3.7903    0.8521 H   0  0  0  0  0
    6.2384    4.9264    0.4621 H   0  0  0  0  0
    7.7809    5.7153    0.5981 H   0  0  0  0  0
    7.8587    3.4107    3.1846 H   0  0  0  0  0
    4.7062    0.4158    1.9299 H   0  0  0  0  0
    5.7993    1.5116   -0.1555 H   0  0  0  0  0
   10.8759    3.5036   -0.2004 H   0  0  0  0  0
   11.4769    2.6740   -1.6419 H   0  0  0  0  0
   13.3703    3.1858   -0.1338 H   0  0  0  0  0
   12.5292    2.4758    1.2359 H   0  0  0  0  0
   12.7543   -1.0085    0.0901 H   0  0  0  0  0
   12.1746    0.0503    1.3620 H   0  0  0  0  0
   11.0303   -0.1744   -1.4690 H   0  0  0  0  0
   10.2550   -0.6018    0.0545 H   0  0  0  0  0
   13.4257   -1.2617   -4.6900 H   0  0  0  0  0
   15.1922   -0.6720   -6.3991 H   0  0  0  0  0
   16.9338    2.2069   -3.7106 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8 49  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
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 11 12  1  0  0  0
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 13 14  1  0  0  0
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 18 19  1  0  0  0
 18 20  1  0  0  0
 18 63  1  0  0  0
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 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 27 32  1  0  0  0
 27 28  1  0  0  0
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 29 30  1  0  0  0
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 41 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940544

>  <PubChem CID>
56951323

>  <Formula>
C33H37FN4O3S

>  <Molecular Weight>
588.742000

>  <IUPAC Name>
[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=C(O6)C=CC(=C7)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CCC2)N[C@@H]3CC[C@@H]([C@H](C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=C(O6)C=CC(=C7)F

>  <InChI Std. ID>
InChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-19-24(34)5-10-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1

>  <InChI Key>
RRMKDVINFHJLQE-FPNNDXFKSA-N

